Gilda H. Loew, Ph.D.

List of Publications
Published online 11 March 2002 in Wiley InterScience (www.interscience.com) DOI 10.1002/qua.959

A. Multicomponent Chemical Systems

A.1. Harris, G. M. Measurements of the Critical Point in Liquid Systems, Proc. Natl. Acad. Sci. 39:19 (1953). A.2. Harris, G. M. Equilibrium Properties of a Multicomponent Ionized Gas, J. Chem. Phys. 31(5):12111220 (1959). A.3. Harris, G. M. and Harris, F. E. Valence Bond Calculation of the Barrier to Internal Rotation in Molecules, J. Chem. Phys. 31(6):14501453 (1959). A.4. Harris, G. M., Roberts, J. E., and Trulio, J. G. Equilibrium Properties of a Partially Ionized Plasma, Phys. Rev. 119(6):18321841 (1960). A.5. Harris, G. M. and Trulio, J. E. Equilibrium Properties of a Partially Ionized Plasma, J. Nucl. Energy, Part C: Plasma Phys. 2:224234 (1962). A.6. Harris, G. M. Attractive Two Body Interactions in Partially Ionized Plasmas, Phys. Rev. 125(4):11311140 (1962). A.7. Harris, G. M. Equilibrium Properties and Equation of State of a Hydrogen Plasma, Phys. Rev. 113(2A):A427A435 (1964). B.7. Loew, G. H. and Chang, S. Quantum Chemical Study of Thermodynamics, Kinetics of Formation and Bonding of H2 CN: Relevance to Prebiotic Chemistry, Origins of Life 6:117125 (1975). B.8. Loew, G. H., Chang, S., and Berkowitz, D. S. Quantum Chemical Studies of Relative Reactivities of a Series of Amines and Nitriles: Relevance to Prebiotic Chemistry, J. Mol. Evol. 5:131152 (1975). B.9. McLean, A. D., Loew, G. H., and Berkowitz, D. S. Structures and Spectra of the Isomers HNCO, HOCN, HONC and HCNO from Ab Initio Quantum Mechanical Calculations, J. Mol. Spec. 64:184198 (1977). B.10. Loew, G. H., Berkowitz, D. S., and Chang, S. Candidate Interstellar Molecules Formed from Ion-Molecule Reactions of NO, Astrophys. J. 219:458466 (1978). B.11. McLean, A. D., Loew, G. H., and Berkowitz, D. S. HNO+ + NOH+ Potential Energy Surfaces for the Lowest Two Electronic States Including the Barrier to Isomerization, Mol. Phys. 36(5):13591372 (1978). B.12. McLean, A. D., Loew, G. H., and Berkowitz, D. S. The Barrier to Linearity in the HNCO Molecule, J. Mol. Spec. 72:430437 (1978). B.13. DeFrees, D. J., Loew, G. H., and McLean, A. D. The Rotational Spectra of HOCO+ , HOCN, HN3 and HNCO from Quantum Mechanical Calculations, Astrophys. J. 254:405 411 (1982). B.14. DeFrees, D. J., Loew, G. H., and McLean, A. D. The Rotational Spectra of HCNH+ and COH+ from Quantum Mechanical Calculations, Astrophys. J. 257:376382 (1982). B.15. Oie, T., Loew, G. H., Burt, S. K., Binkley, J. S., and MacElroy, R. D. Quantum Chemical Studies of a Model for Peptide Bond Formation: Formation of Formamide and Water from Ammonia and Formic Acid, J. Am. Chem. Soc. 104(3):61696174 (1982). B.16. Oie, T., Loew, G. H., Burt, S. K., Binkley, J. S., and MacElroy, R. D. Ab Initio Study of Catalyzed and Uncatalyzed Amide Bond Formation as a Model for Peptide Bond Formation: Ammonia-Formic Acid and Ammonia Glycine Reactions, Int. J. Quantum Chem. QBS 9:223245 (1982). B.17. Gupta, A., Loew, G. H., and Lawless, J. Interaction of Metal Ions and Amino Acids: Possible Mechanisms for the Adsorption of Amino Acids on Homoionic Smectite Clays, Inorg. Chem. 22:111120 (1983).

B. Prebiotic Synthesis and Interstellar Molecules

B.1. Loew, G. H. Energy Conformation Studies of HCN, HNC, and CN, Theor. Chim. Acta 20:203215 (1971). B.2. Loew, G. H. and Chang, S. Quantum Chemical Study of HCN Dimer and Its Role in Chemical Evolution, Tetrahedron 27:29893001 (1971). B.3. Loew, G. H. Conformation of Hydrogen Cyanide Dimer and Its Role in Chemical Evolution, J. Theor. Biol. 33:121 130 (1971). B.4. Loew, G. H. and Chang, S. A. Quantum Chemical Study of HCN, HNC and CN . Application to Aspects of Organic Chemistry and Prebiotic Organic Synthesis, Tetrahedron 27:30693083 (1971). B.5. Loew, G. H., Chadha, M. S., and Chang, S. Molecular Orbital and Chemical Study of Aminoacetonitrile: A Possible Prebiotic Peptide Precursor, J. Theo. Biol. 35:359373 (1972). B.6. Loew, G. H. and Chang, S. Energy Conformation Studies of Hydrogen Cyanide Tetramer: A Prebiotic Precursor, Theo. Chim. Acta 27:273280 (1972).

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GILDA H. LOEW
B.18. Oie, T., Loew, G. H., Burt, S. K., and MacElroy, R. D. Quantum Chemical Studies of Model for Peptide Bond Formation. 2. Role of Amine Catalyst in Formation of Formamide and Water from Ammonia and Formic Acid, J. Am. Chem. Soc. 105:22212227 (1983). B.19. Oie, T., Loew, G. H., Burt, S. K., and MacElroy, R. D. Ab Initio Study of Catalyzed and Uncatalyzed Amide Bond Formation as a Model for Peptide Bond Formation: AmmoniaGlycine Reaction, J. Comput. Chem. 4(4):449460 (1983). B.20. Oie, T., Loew, G. H., Burt, S. K., and MacElroy, R. D. Quantum Chemical Studies of a Model for Peptide Bond Formation. 3. Role of Magnesium Cation in Formation of Amide and Water from Ammonia and Glycine, J. Am. Chem. Soc. 106:80078013 (1984). B.21. Luke, B. T., Gupta, A. G., Loew, G. H., Lawless, J. G., and White, D. H. Theoretical Investigation of the Role of Clay Edges in Prebiotic Peptide Bond Formation. I. Structure of Acetic Acid, Glycine, H2 SO4 , H3 PO4 , Si(OH)4 , and Al(OH)4 , Int. J. Quantum Chem. QBS 11:117135 (1984). B.22. Luke, B. T., Loew, G. H., and McLean, A. D. Theoretical Investigation of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. 2. Vertical Electron Afnities of Chloro-uoromethanes as a Measure of Their Activity, J. Am. Chem. Soc. 110:33963400 (1988). B.23. Collins, J. R., Loew, G. H., and Luke, B. T. Theoretical Investigation of the Role of Clay Edges in Prebiotic Peptide Bond Formation, Orig. of Life and Evol. of the Biosphere 18:107119 (1988). B.24. Du, P., Salama, F., and Loew, G. H. Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon Naphthalene and Its Derivatives, Chem. Phys. (North Holland) 173:421437 (1993). D.a.3. Loew, G. H., Kert, C., Hjelmeland, L. M., and Kirchner, R. F. Active Site Models for Horseradish Peroxidase Compound I and a Cytochrome P450 Analogue: Electronic Structure and Electric Field Gradients, J. Am. Chem. Soc. 99:35343536 (1977). D.a.4. Hjelmeland, L. and Loew, G. H. The Electronic Structure of Chromyl Chloride: A Functional Model for Cytochrome P450, J. Am. Chem. Soc. 99:35143515 (1977). D.a.5. Loew, G. H., Hjelmeland, L., and Kirchner, R. F. Models for the Enzymatically Active State of Cytochrome P450, Int. J. Quantum Chem. QBS 4:225244 (1977).

b. ELECTRONIC STRUCTURE AND ELECTROMAGNETIC PROPERTIES

D.b.1. Rohmer, M. M. and Loew, G. H. Electronic Structure and Properties of Model Oxy and Carboxy Ferrous Cytochrome P450: Comparison of Semiempirical and Ab Initio Calculations, Int. J. Quantum Chem. QBS 6:93104 (1979). D.b.2. Loew, G. H. and Goldblum, A. Electronic Spectrum of Model Cytochrome P450 Complex with Postulated Carbene Metabolite of Halothane, J. Am. Chem. Soc. 102:3657 3659 (1980). D.b.3. Loew, G. H. and Rohmer, M. M. Electronic Spectra of Model Oxy, Carboxy P450 and Carboxy Heme Complexes, J. Am. Chem. Soc. 102:36553657 (1980). D.b.4. Waleh, A., Collins, J. R., Loew, G. H., and Zerner, M. C. Calculated Electronic Spectra of Model Ferric Cytochrome P450 Complexes, Int. J. Quantum Chem. 29:1575 1589 (1986). D.b.5. Harris, D. and Loew, G. H. Mechanistic Origin of the Correlation Between Spin State and Spectra of Model Cytochrome P450 Ferric Heme Proteins, J. Am. Chem. Soc. 115:57995802 (1993). D.b.6. Harris, D. and Loew, G. H. Determinants of the Spin State of the Resting State of Cytochrome P450cam , J. Am. Chem. Soc. 115:87758779 (1993).

C. Applications to Mass Spectra

C.1. Loew, G. H., Chadwick, M., and Smith, D. Applications for Molecular Orbital Theory to the Interpretation of Mass Spectra. Prediction of Primary Fragmentation Sites in Organic Molecules, Org. Mass Spectr. 7:12411251 (1973). C.2. Loew, G. H., Kirchner, R. F., and Lawless, J. G. Application of Molecular Orbital Theory to the Interpretation of Mass Spectra. Study of Substituent Effect on a Series of Acetophenones, Org. Mass Spectr. 11:11581167 (1976).

c. MECHANISTIC STUDIES OF CYTOCHROME P450 CATALYZED REACTIONS

D.c.1. Loew, G. H. and Pack, G. R. Semiempirical Studies of Mechanisms of N-Hydroxylation of Amines by Cytochrome P450, Int. J. Quantum Chem. QBS, 6:381390 (1979). D.c.2. Pudzianowski, A. T. and Loew, G. H. Quantum-Chemical Studies of Model Cytochrome P450 Hydrocarbon Oxidation Mechanisms. I. A MINDO/3 Study of Hydroxylation and Epoxidation Pathways for Methane and Ethylene, J. Am. Chem. Soc. 102:54435449 (1980). D.c.3. Mico, B. A., Branchower, R. V., Pohl, L. R., Pudzianowski, A. T., and Loew, G. H. Oxidation of Carbon Tetrachloride, Bromotrichloromethane, and Carbon Tetrabromide by Rat Liver Microsomes to Electrophilic Halogens, Life Sci. 30:131137 (1982). D.c.4. Pudzianowski, A. T. and Loew, G. H. Quantum Chemical Studies of Model, Cytochrome P450 Hydrocarbon Oxidation Mechanisms. II. Mechanisms and Relative Kinetics of Oxene Reactions with Alkenes, J. Mol. Catal. 17:122 (1982).

D. Cytochrome P450
a. MODELS FOR ENZYMATICALLY ACTIVE STATE
D.a.1. Hjelmeland, L. M. and Loew, G. H. Molecular Orbital Studies of the Conformation of Peroxyacetic Acid, Chem. Phys. Lett. 32(2):309314 (1975). D.a.2. Hjelmeland, L. M. and Loew, G. H. The Electronic Structure of Periacids: Functional Models for Cytochrome P450, Tetrahedron 33:10291035 (1977).

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D.c.5. Pudzianowski, A. T. and Loew, G. H. Mechanistic Studies of Oxene Reactions with Organic Substrates: Reaction Paths on MNDO Enthalpy Surfaces-Models for Cytochrome P450 Oxidations, Int. J. Quantum Chem. 23(4):12571268 (1983); 25:445 (1984). D.c.6. Pudzianowski, A. T. and Loew, G. H. Hydrogen Abstractions from Methyl Groups by Atomic Oxygen. Kinetic Isotope Effects Calculated from MNDO/UHF Results and an Assessment of Their Applicability to Monooxygenase-Dependent Hydroxylations, J. Phys. Chem. 87:10811085 (1983). D.c.7. Pudzianowski, A. T., Loew, G. H., Mico, B. A., Branchowe, R. V., and Pohl, L. R. Molecular Orbital Study of Model Cytochrome P450 Oxidation of CCl4 and CHCl3 , J. Am. Chem. Soc. 105:34343438 (1983). D.c.8. Kurzekwa, K., Trager, W., Gouterman, M., Spangler, D., and Loew, G. H. Cytochrome P450 Medicated Aromatic Oxidation: A Theoretical Study, J. Am. Chem. Soc. 107(14):42734279 (1985). D.c.9. Goldblum, A. and Loew, G. H. Quantum Chemical Studies of Model Cytochrome P450 Oxidations of Amines. I. MNDO Pathways for Alkylamine Reactions with Singlet and Triplet Oxygen, J. Am. Chem. Soc. 107(14):42654272 (1985). D.c.10. Collins, J. R. and Loew, G. H. Theoretical Study of the Product Specicity in the Hydroxylation of Camphor, Norcamphor, 5,5-Diuorocamphor and Pericyclocamphanone by Cytochrome P450cam , J. Biol. Chem. 263(7):31643170 (1988). D.c.11. Luke, B. T., Collins, J. R., Loew, G. H., and McLean, A. D. Theoretical Investigations of Terminal Alkenes as Putative Suicide Substrates of Cytochrome P450, J. Am. Chem. Soc. 112(24):86868691 (1990). D.c.12. Collins, J. R. and Loew, G. H. Effect of Fluorination of Camphor in Its Binding Orientation in Cytochrome P450cam , Int. J. Quantum Chem. 17:161171 (1990). D.c.13. Loew, G. H. and Chang, Y.-T. Theoretical Studies of the Oxidation of N- and S-Containing Compounds by Cytochrome P450, Int. J. Quantum Chem. QBS 27:815826 (1993). D.c.14. Harris, D. and Loew, G. H. A Role of Thr 252 in Compound I Formation of P450cam , J. Am. Chem. Soc. 116:1167111674 (1994). D.c.15. Harris, D. and Loew, G. H. Investigation of the ProtonAssisted Pathway to Formation of the Catalytically Active, Ferryl Species of P450s by Molecular Dynamics Studies of P450eryF, J. Am. Chem. Soc. 118(27):63776387 (1996). D.c.16. Harris, D., Loew, G. H., and Waskell, L. Structure and Spectra of Ferrous Dioxygen and Reduced Ferrous Dioxygen Model Cytochrome P450, J. Am. Chem. Soc. 120(18):43084318 (1998). D.c.17. Harris, D. and Loew, G. H. Theoretical Investigation of the Proton Assisted Pathway to Formation of Cytochrome P450 Compound I, J. Am. Chem. Soc. 120(35):89418948 (1998). Chemical Studies of the Metabolism of a Series of Chlorinated Ethane Anesthetics, Mol. Pharmacol. 9:152162 (1973). D.d.2. Loew, G. H., Motulsky, H., Trudell, J., Cohen, E., and Hjelmeland, L. Quantum Chemical Studies of the Metabolism of the Inhalation Anesthetics Methoxyurane, Enurane and Isourane, Mol. Pharmacol. 10:406 418 (1974). D.d.3. Goldblum, A. and Loew, G. H. Quantum Chemical Studies of Anaerobic Reductive Metabolism of Halothane by Cytochrome P450, Chem. Biol. Interact. 32:8399 (1980). D.d.4. Loew, G. H. and Goldblum, A. Metabolic Activation and Toxicity of Acetaminophen and Related Analogs. A Theoretical Study, Mol. Pharm. 27:375386 (1985). D.d.5. Luke, B. T. and Loew, G. H. A Theoretical Investigation of the First Step in the Metabolic Reduction of Halogenated Methanes by Cytochrome P450, Int. J. Quantum Chem. QBS 12:99112 (1986). D.d.6. Luke, B. T., Loew, G. H., and McLean, A. D. A Theoretical Examination of Substituent Effects on the Detoxication Reaction between Glutathione and Halogenated Methanes, Int. J. Quantum Chem. 29:883896 (1986). D.d.7. Collins, J. R., Luke, B. T., and Loew, G. H. Quantum Mechanical Study of Putative Intermediates in Adduct Formation by the Suicide Substrate Ethylene with Cytochrome P450, Int. J. Quantum Chem. QBS 13:143154 (1986). D.d.8. Luke, B. T., Loew, G. H., and McLean, A. D. A Theoretical Investigation of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. 1. Structures, Inversion Barriers, and Heats of Formation of Halomethyl Radicals, J. Am. Chem. Soc. 109:13071317 (1987). D.d.9. Luke, B. T., Loew, G. H., and McLean, A. D. A Theoretical Investigation of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. 2. Vertical Electron Afnities of Cholouoromethanes as a Measure of Their Activity, J. Am. Chem. Soc. 110:33963400 (1988). D.d.10. Collins, J. R., Camper, D. L., and Loew, G. H. Valproic Acid Metabolism by Cytochrome P450: A Theoretical Study of Stereoelectronic Modulators of Product Distribution, J. Am. Chem. Soc. 113:27362743 (1991). D.d.11. Ortiz de Montellano, P. R., Fruetel, J. A., Collins, J. R., Camper, D. L., and Loew, G. H. Theoretical and Experimental Analysis of the Absolute Stereochemistry of Cis-Methylstyrene Epoxidation by Cytochrome P450cam , J. Am. Chem. Soc. 113:31953196 (1991). D.d.12. Fruetel, J. A., Collins, J. R., Camper, D. L., Loew, G. H., and Ortiz de Montellano, P. R. Calculated and Experimental Absolute Stereochemistry of the Styrene and -Methylstyrene Epoxides Formed by Cytochrome P450cam , J. Am. Chem. Soc. 114:69876993 (1992). D.d.13. Chang, Y.-T., Loew, G. H., Rettie, A. E., Baillie, T. A., Shoffets, P. R., and Ortiz de Montellano, P. R. Binding of Flexible Ligands to Proteins: Valproic Acid and Its Interaction with P450cam , Int. J. Quantum Chem. QBS 20:161180 (1993). D.d.14. Harris, D. and Loew, G. H. Prediction of Regiospecic

d. DRUG FAMILIES AS SUBSTRATES OF P450

D.d.1. Loew, G. H., Trudell, J., and Motulsky, H. Quantum

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Hydroxylations of Camphor Analogs by Cytochrome P450cam , J. Am. Chem. Soc. 117:27382746 (1995). D.d.15. Fruetel, J., Chang, Y.-T., Collins, J., Loew, G. H., and Ortiz de Montellano, P. R. Thioanisole Sulfoxidation by Cytochrome P450cam (CYP101): Experimental and Calculated Absolute Stereochemistries, Am. Chem. Soc. 116:1164311648 (1994). D.d.16. Harris, D., Chang, Y.-T., and Loew, G. H. Molecular Dynamic Simulations of Phenylimidazole-Inhibitor Complexes of Cytochrome P450cam , in Modelling of Biomolecular Structures and Mechanisms (A. Pullman et al., Eds.), Kluwer Academic, Dordrecht, 1995, pp. 189202. D.d.17. Harris, D. and Loew, G. H. Comparative Study of Free Energies of Solvation of Phenylimidazole Inhibitors of Cytochrome P450cam by Free Energy Simulation, AMSOL, and Poisson Boltzmann Methods, J. Comput. Chem. 17(3):273288 (1996). D.d.18. Chang, Y.-T. and Loew, G. H. Molecular Dynamics Simulations of P450 BM3Examination of SubstrateInduced Conformational Change, J. Biomol. Struct. Dynamics 16(6):11891203 (1999). D.d.19. Harris, D. and Loew, G. H. Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450, Chem. Rev. 100(2):407 419 (2000).

E. Heme Proteins
E.1. Harris, G. M. and Weissbluth, M. Non-vanishing Electric Field Gradients, Zero Splitting, and Magnetic Field Energies, of 6 S-State Ferric Ion in Tetragonal Symmetry, Phys. Rev. 149:198200 (1966). E.2. Harris, G. M. Low Spin Ferric Hemoglobin Complexes, Theor. Chim. Acta 5:379397 (1966). E.3. Harris, G. M. Zero Field Splitting, Magnetic Field Energies, Effective Magnetic Moments, and Electric Field Gradients in High-Spin Ferric Porphyrin Compounds, J. Chem. Phys. 48(5):21912214 (1968). E.4. Harris, G. M. Spin Mixed States of Ferric Ion in Complexes of Tetragonal Symmetry. I. Eigenfunctions and Eigenvalues of Different Spin States, Theor. Chim. Acta 10:119154 (1968). E.5. Harris, G. M. Spin Mixing and the Different Spin States of Ferric Ion in Tetragonal Symmetry. II. Localized Properties: Zero Field Splittings, Effective Magnetic Moments, Magnetic Field Energies and Electric Field Gradients of Ferric Ion, Theor. Chim. Acta 10:155180 (1968). E.6. Loew, G. H. and Ake, R. L. Revised Calculation of the Electric Field Gradients in High Spin Porphyrin Compounds, J. Chem. Phys. 51(7):31433145 (1969). E.7. Ake, R. L. and Loew, G. H. Crystal Field Theory Investigation of Bis(N, N-Dialkyldithiocarbamato) Ferric Halides, J. Chem. Phys. 52(3):10981114 (1970). E.8. Loew, G. H. An Analysis of the Electron Spin Resonance of Low Spin Ferric Heme Compounds, Biophys. J. 10(2):196 212 (1970). E.9. Harris, D. and Loew, G. H. Comparison of Molecular Orbital and Crystal Field Calculations of Ferric Heme Compounds, Theor. Chim. Acta 17:1834 (1970). E.10. Loew, G. H. Magnetic Properties of Some High Spin Ferric Heme Compounds, Biochim. Biophys. Acta 230:8295 (1971). E.11. Loew, G. H. Non-Linear Magnetic Behavior of Five High Spin Ferric Heme Compounds, J. Mag. Res. 6:408421 (1972). E.12. Loew, G. H. and Kirchner, R. F. Electronic Structure and Electric Field Gradients in Oxyhemoglobin and Cytochrome P450 Model Compounds, J. Am. Chem. Soc. 97(25):73887390 (1975). E.13. Kirchner, R. F. and Loew, G. H. Semiempirical Calculations of Model Oxyheme: Variation of Calculated Electromagnetic Properties with Electronic Conguration and Oxygen Geometry, J. Am. Chem. Soc. 99:4639 (1977). E.14. Loew, G. H. and Kirchner, R. F. Semiempirical Calculations of Model Deoxyheme: Variation of Calculated Electromagnetic Properties with Electronic Conguration and Distance of Iron from the Plane, Biophys. J. 22:179189 (1978). E.15. Loew, G. H. and Kirchner, R. F. Binding of O2 , NO, and CO to Model Active Sites in Ferrous Heme Proteins: Ligand Geometry, Electronic Structure and Quadrupole Splittings, Int. J. Quantum Chem. QBS 5:403415 (1978). E.16. Loew, G. H. and Kirchner, R. F. Structure and Properties of Tense and Relaxed Deoxyheme Units, Biophys. J. 22:179 (1978).

e. CONSTRUCTION, ASSESSMENT, AND USE OF 3D MODELS OF P450s FOR STRUCTURE FUNCTION STUDIES
D.e.1. Chang, Y.-T. and Loew, G. H. Construction and Evaluation of a Three Dimensional Structure of Cytochrome P450choP Enzyme (CYP105C1), Protein Eng. 9:755766 (1996). D.e.2. Chang, Y.-T. and Loew, G. H. Computer Modeling of 3D Structures of Cytochrome P450s, Biochimie 78:771779 (1996). D.e.3. Chang, Y.-T., Stiffelman, O. B., Vakser, I. A., Loew, G. H., Bridges, A., and Waskell, L. Construction of a 3D Model of Cytochrome P450 2B4, Protein Eng. 10(2):119129 (1997). D.e.4. Bridges, A., Gruenke, L., Chang, Y.-T., Vakser, I. A., Loew, G. H., and Waskell, L. Identication of the Binding Site on Cytochrome P450 2B4 for Cytochrome b5 and Cytochrome P450 Reductase, J. Biol. Chem. 273(27):1703617049 (1998). D.e.5. Chang, Y.-T. and Loew, G. H. Homology Modeling and Substrate Binding Study of Human CYP4A11 Enzyme, Proteins: Struct. Funct. & Genetics 34:403415 (1999). D.e.6. Payne, V. A., Chang, Y.-T., and Loew, G. H. Homology Modeling and Substrate Binding Study of Human CYP2C9 Enzyme, Proteins: Struct. Funct. & Genetics 37: 176190 (1999). D.e.7. Payne, V. A., Chang, Y.-T., and Loew, G. H. Homology Modeling and Substrate Binding Study of Human CYP2C18 and CYP2C19 Enzymes, Proteins: Struct. Funct. & Genetics 37:204217 (1999). D.e.8. Chang, Y.-T. and Loew, G. H. Homology Modeling, Molecular Dynamics Simulations, and Analysis of CYP119, a P450 Enzyme from Extreme Acidothermophilic Archaeon Sulfolobus Solfataricus, Biochemistry 39(10):2484 2498 (2000).

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E.17. Herman, Z. S. and Loew, G. H. A Theoretical Investigation of the Magnetic and Ground-State Properties of Model Oxyhemoglobin Complexes, J. Am. Chem. Soc. 102:1815 1821 (1980). E.18. Loew, G. H., Herman, Z. S., and Zerner, M. Calculated Optical Spectrum of Model Oxyheme Complex, Int. J. Quantum Chem. QBS 7(18):481492 (1980). E.19. Loew, G. H. and Herman, Z. S. Calculated Spin Densities and Quadrupole Splitting for Model Horseradish Peroxidase Compound I. Evidence for Iron (IV) Porphyrin (S-1) Cation Radical Electronic Structure, J. Am. Chem. Soc. 102:61736174 (1980). E.20. Herman, Z. S., Loew, G. H., and Rohmer, M. M. Calculated Ground-State Properties and Optical Spectrum of Model Carbonylheme Complexes, IJQC QBS 7:137153 (1980). E.21. Waleh, A. and Loew, G. H. Quantum Mechanical Studies of the Photodissociation of Carbonylheme Complexes, J. Am. Chem. Soc. 104:23462351 (1982). E.22. Waleh, A. and Loew, G. H. Quantum Mechanical Studies of the Photodissociation of Oxyheme Complexes, J. Am. Chem. Soc. 104:23522356 (1982). E.23. Waleh, A. and Loew, G. H. Calculated Triplet State Energies of Carbonylheme Complexes: Relevance to Photodissociation and Postulated Paramagnetic Component, J. Am. Chem. Soc. 104:35133515 (1982). E.24. Loew, G. H. Theoretical Investigations of Iron Porphyrins, in Iron Porphyrins, Part I (A. B. P. Lever and H. B. Gray, Eds.), AddisonWesley, Reading, MA, 1983, pp. 187. E.25. Djerassi, C., Lu, Y., Waleh, A., Shu, A. Y. L., Goldbeck, R. A., Kehres, L. A., Christopher, W., Crandell, C. W., Wee, A. G. H., Knierzinger, A., Gaete-Holmes, R., Loew, G. H., Clezy, P. S., and Bunnenberg, E. Sign Variation in the Magnetic Circular Dichroism Spectra of Free-Base Porphyrins Having a Single -Acceptor Pyrrole Ring Substituent. Structure Implications, J. Am. Chem. Soc. 106:42414248 (1984). E.26. Chantranupong, L., Loew, G. H., and Waleh, A. Quantum Mechanical Studies of the Photodissociation of Nitrosoheme Complexes, in Porphyrins. Excited States and Dynamics (M. Gouterman, P. Rentzepis, and K. Straub, Eds.), ACS Symp. Series, Washington, DC, 1986. E.27. Loew, G. H., Collins, J., Chantranupong, L., and Waleh, A. Spin Density Distribution in Oxygen-Liganded Model Heme Proteins: Predictions of 17 O Hyperne Broadening of ESR Spectra of Metmyoglobin, Cytochrome c Peroxidase, Catalase and Cytochrome P450, Int. J. Quantum Chem. QBS 14:7583 (1987). E.28. Waleh, A., Ho, N., Chantranupong, L., and Loew, G. H. Electronic Structure of Nitrosyl Ferrous Heme Complexes, J. Am. Chem. Soc. 111:27672773 (1989). E.29. Axe, F. U., Waleh, A., Chantranupong, L., and Loew, G. H. A Comparative Analysis of the Active Site Properties of the Resting States of Cytochrome c Peroxidase, Metmyoglobin and Catalase, Int. J. Quantum Chem. 35:181191 (1989). E.30. Axe, F. U., Chantranupong, L., Waleh, A., Collins, J., and Loew, G. H. Ground State Properties of Heme Complexes in Model Compounds and Intact Proteins, Computational ChemistryThe Challenge of - and - Electrons (D. Salahub and M. C. Zerner, Eds.) ACS Symp. Series, A.C.S., Washington, D.C., Vol. 24, 1989, pp. 339359. E.31. Loew, G. H., Collins, J. R., and Axe, F. U. Theoretical Investigation of a Proposed (HIS 175ASP 235TRP 191) Proton Transfer System in Cytochrome c Peroxidase, Int. J. Quantum Chem. QBS 16:199209 (1989). E.32. Axe, F., Flowers, C., Loew, G. H., and Waleh, A. Theoretical Studies of High-, Intermediate- and Low-Spin Model Heme Complexes, J. Am. Chem. Soc. 111(19):7333 (1989). E.33. Loew, G. H., Axe, F. U., Collins, J. R., and Du, P. Quantum Mechanical Studies of Model Peroxidase Compound I Complexes, Inorg. Chem. 30:22912294 (1991). E.34. Du, P. and Loew, G. H. Semiempirical Study on the Electronic Spectra of Model CyanoMetMb, J. Phys. Chem. 95:63796383 (1991). E.35. Du, P., Axe, F. U., Loew, G. H., Canuto, S., and Zerner, M. C. Theoretical Study on the Electronic Spectra of Model Compound II Complexes of Peroxidases, J. Am. Chem. Soc. 113:86148621 (1991). E.36. Skillman, G. A., Collins, J. R., and Loew, G. H. Magnesium Porphyrin Radical Cations: A Theoretical Study of Substituent Effects on the Ground State, J. Am. Chem. Soc. 114:95389554 (1992). E.37. Du, P., Collins, J. R., and Loew, G. H. Homology Modeling of a Heme Protein, Lignin Peroxidase, from the Crystal Structure of Cytochrome c Peroxidase, Protein Eng. 5:679 691 (1992). E.38. Collins, J. R. and Loew, G. H. Comparison of Computational Models for Simulating Heme Proteins: A Study of Cytochrome c Peroxidase, Int. J. Quantum Chem. QBS 19:87107 (1992). E.39. Collins, J. R., Du, P., and Loew, G. H. Molecular Dynamic Simulations of the Resting and Hydrogen Peroxide Bound States of Cytochrome c Peroxidase, Biochem. 31:11166 11174 (1992). E.40. Du, P. and Loew, G. H. Role of Axial Ligand in the Electronic Structures of Model Compound I Complexes, Int. J. Quantum Chem. 44:251261 (1992). E.41. Du, P. and Loew, G. H. Molecular Dynamics Simulation of Lignin Peroxidase Complexes for the Prediction of Substrate Binding Sites, Plant Peroxidases: Biochem. and Physiol. (K. G. Welinder et al., Eds.), Univ. of Geneva, Geneva, 1993, pp. 2730. E.42. Johnson, F., Loew, G. H., and Du, P. Prediction of MN(II) Binding Site of Manganese Peroxidase from Homology Modeling, Plant Peroxidases: Biochem. and Phys. (K. G. Welinder et al., Eds.), Univ. of Geneva, Geneva, 1993, pp. 3134. E.43. Du, P. and Loew, G. H. Theoretical Study of Model Compound I Complexes of Horseradish Peroxidase and Catalase, Biophys. J. 68:6980 (1995). E.44. Loew, G. H., Du, P., and Smith, A. T. Homology Modeling of Horseradish Peroxidase, in Nuclear Magnetic Resonance of Paramagnetic Molecules (G. N. Lamar, Ed.), Kluwer, Dordrecht, 1995, pp. 7593. E.45. Johnson, F., Loew, G. H., and Du, P. Homology Models of Two Isozymes of Manganese Peroxidase: Prediction of A Mn(II) Binding Site, Proteins: Struct. Funct. Genetics 20:312 319 (1994).

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E.46. Loew, G. H., Du, P., and Smith, A. T. Homology Modeling of Horseradish Peroxidase Coupled to Two-Dimensional NMR Spectral Assignments, Biochem. Soc. Trans. 23:250 256 (1995). E.47. Zhao, D., Gilfoyle, D. J., Smith, A. T., and Loew, G. H. Renement of 3D Models of Horseradish Peroxidase Isoenzyme C: Predictions of 2D NMR Assignments and Substrate Binding Sites, Proteins Struct. Funct. Genetics 26:204216 (1996). E.48. Harris, D. and Loew, G. H. Identication of Putative Peroxide Intermediates of Peroxidases by Electronic Structure and Spectra Calculations, J. Am. Chem. Soc. 118:10588 10594 (1996). E.49. Dupuis, M. and Loew, G. H. Structure of a Model Transient Peroxide Intermediate of Peroxidases by Ab Initio Methods, J. Am. Chem. Soc. 118:1058410587 (1996). E.50. Harris, D., Loew, G. H., and Komorniki, A. Structure and Relative Spin-State Energies of [Fe(H2 O)6 ]3+ : A Comparison of UHF, MllerPlesset, Nonlocal DFT, and Semiempirical INDO/S Calculations, J. Phys. Chem. A 101(21):39593965 (1997). E.51. Loew, G. H., Harris, D., and Dupuis, M. Calculations of the Structure and Spectra of the Putative Transient Peroxide Intermediates of Peroxidases, J. Mol. Str. (THEOCHEM) 398399 (1997). E.52. Loew, G. H. and Dupuis, M. Characterization of a Resting State Model of Peroxidases by Ab Initio Methods: Optimized Geometries, Electronic Structures, and Relative Energies of the Sextet, Quartet, and Doublet Spin States, JACS 119(41):98489851 (1997). E.53. Chang, Y.-T., Veitch, N. C., and Loew, G. H. A Theoretical Study of Benzhydroxamic Acid Binding Modes in Horseradish Peroxidase, J. Am. Chem. Soc. 120(21):5168 5178 (1998). E.54. Woon, D. and Loew, G. H. An Ab Initio Model System Investigation of the Proposed Mechanism for Activation of Peroxidases: Cooperative Catalytic Contributions from the Ion and Microsolvent Water, J. Phys. Chem. A 102(50):1038010384 (1998). E.55. Filizola, M. and Loew, G. H. Role of Protein Environment in Horseradish Peroxidase Compound I Formation: Molecular Dynamics Simulations of Horseradish PeroxidaseHOOH Complex, J. Am. Chem. Soc. 122(1):1825 (2000). E.56. Loew, G. H. Structure, Spectra, and Function of Heme Sites, Int. J. Quantum Chem. 77:5470 (2000). E.57. Filizola, M. and Loew, G. H. Probing the Role of Protein Environment in Compound I Formation of Chloroperoxidase (CPO), J. Am. Chem. Soc. 122(15):35993605 (2000). and Electronic Spectra of the Oxidized State, Theor. Chim. Acta 26:107130 (1972). F.3. Loew, G. H., Chadwick, M., and Steinberg, D. A. Calculated Properties of the Active Site Complex of Oxidized Rubredoxins: I. Electron Distribution and Electronic Energies as a Function of Conformation, Theor. Chim. Acta 33:125136 (1974). F.4. Loew, G. H. and Lo, D. Calculated Properties of the Active Site Complex of Oxidized Rubredoxins: II Electric Field Gradient, Quadrupole Splitting and Hyperne Interactions, Theor. Chim. Acta 33:137145 (1974). F.5. Loew, G. H., Chadwick, M., and Lo, D. Calculated Properties of the Active Site of Oxidized Rubredoxins: III. Zero Field Splittings Magnetic Moments and Electron Spin Resonance Spectra, Theor. Chim. Acta 33:147156 (1974). F.6. Loew, G. H. and Lo, D. Molecular Orbital Calculation of Hyperne Interactions, Electric Field Gradient and Quadrupole Splitting in Reduced Rubredoxins, Theor. Chim. Acta 32:217226 (1974). F.7. Loew, G. H. and Lo, D. Y. Electronic Conguration and Electromagnetic Properties of Active Site Models for Oxidized and Reduced Plant-Type Ferredoxins, in Frontiers of Biological Energetics: From Electrons to Tissues, Vol. 2, Academic Press, New York, 1978, pp. 947956.

G. Metal-Organic Complexes
G.1. Maki, G. Ligand Field Theory of Ni(II) Complexes. I. Electronic Energies and Singlet Ground-State Conditions of Ni(II) Complexes of Different Symmetries, J. Chem. Phys. 28(4):651662 (1958). G.2. Maki, G. Ligand Field Theory of Ni(II) Complexes. II. Electronic Spectra and Structure of Some Paramagnetic Chelates, J. Chem. Phys. 29(1):162172 (1958). G.3. Maki, G. Ligand Field Theory of Ni(II) Complexes. III. Electronic Spectra and Solution Paramagnetism of Some Diamagnetic Ni(II) Complexes, J. Chem. Phys. 29(5):1129 1138 (1958). G.4. Kirchner, R. F., Loew, G. H., and Mueller-Westerhoff, U. T. A Theoretical Study of the Electromagnetic Properties of Ferrocene and the Ferrocenium Ion, Theor. Chim. Acta 41:16 (1976). G.5. Kirchner, R. F., Loew, G. H., and Mueller-Westerhoff, U. T. Theoretical Study of the Electromagnetic Properties of Bis(Fulvalene)Diiron in Its Three Oxidation States, Inorg. Chem. 15:26652670 (1976). G.6. Zerner, M. C., Loew, G. H., Kirchner, R. F., and MuellerWesterhoff, U. T. An Intermediate Neglect of Differential Overlap Technique for Spectroscopy of Transition-Metal Complexes Ferrocene, J. Am. Chem. Soc. 102:589599 (1980). G.7. Herman, Z. S., Kirchner, R. F., Loew, G. H., MuellerWesterhoff, U. T., Nazzal, A., and Zerner, M. C. Electronic Spectra and Structure of Bis(Ethylene-l,2-Dithiolato) Nickel and Bis(Propene-3-Thione-1-Thiolato) Nickel, Inorg. Chem. 21:4656 (1982). G.8. Waleh, A., Loew, G. H., and Mueller-Westerhoff, U. T. An INDO Study of [1.1] Ferrocenophane as a Catalyst for Hydrogen Liberation from Aqueous Acidic Media, Inorg. Chem. 23:28592863 (1984).

F. Ferredoxins
F.1. Loew, G. H. and Steinberg, D. A. Molecular Orbital Calculations of the Active Site Complex of Two Iron Ferredoxins. I. Energy Conformation Studies, Theor. Chim. Acta 23:239258 (1971). F.2. Loew, G. H. and Steinberg, D. A. Molecular Orbital Calculations of the Active Site Complex of Two Iron Ferredoxins. II. Electron Distribution Magnetic Moments Field Gradients

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G.9. Waleh, A., Cher, M. L., Loew, G. H., and MuellerWesterhoff, U. T. Electronic Structure, Geometry and Energetics of Carbanion and Carbocation of [1.1] Ferrocenophane: An INDO Study, Theor. Chim. Acta 65:167177 (1984). H.13. Loew, G. H. and Berkowitz, D. S. Effect of C7 Substitution on Agonist/Antagonist Activity in Oripavines, in Characteristics and Function of Opioids, Elsevier/North-Holland BioMed Press, Amsterdam, 1978, pp. 223224. H.14. Uyeno, E. T., DeGraw, J. I., Johnson, H. L., Lawson, J. A., and Loew, G. H. Evaluation of Diastereomers of N-SecButylnormorphine in a Test of Physical Dependence, Proc. West. Pharmacol. Soc. 21:357360 (1978). H.15. Katz, R., Osborne, S., Ionescu, F., Andrulis, P., Jr., Bates, R., Beavers, W., Chou, P. C., Loew, G. H., and Berkowitz, D. An Assessment of Parameters in QuaSAR Studies of Narcotic Analgesics and Antagonists, in QuaSAR Research Monograph 22 (G. Barnet, M. Trsic, and R. Willette, Eds.), National Institute on Drug Abuse, 1978, pp. 441463. H.16. Loew, G. H. and Berkowitz, D. S. Intramolecular Hydrogen Bonding and Conformational Studies of Bridged Thebaine and Oripavine Opiate Narcotic Agonists and Antagonists, J. Med. Chem. 22:603607 (1979). H.17. Loew, G. H., Burt, S. K., Nomura, P., and MacElroy, R. Interaction of Model Opiate Anionic Receptor Sites with Characteristic N-Substituents of Rigid Opiates: PCILO and Empirical Potential Energy Calculations, in ComputerAssisted Drug Design (E. C. Olson and R. E. Christoffersen, Eds.), ACS Symp. Series, Vol. 112, American Chemical Society, Washington, DC, 1979, pp. 243258. H.18. Burt, S. K. and Loew, G. H. Quantum Chemical Studies of Novel 4-Phenylpiperidine Opiates with Antagonist Activity, in Endogenous and Exogenous Opiate Agonists and Antagonists (E. L. Way, Ed.), Pergamon Press, Oxford, 1980, pp. 2528. H.19. Loew, G. H. and Burt, S. K. Interaction of a Model Opiate Anionic Receptor Site with N-Substituents of Rigid Opiates: PCILO Energy Calculations, in Endogenous and Exogenous Opiate Agonists and Antagonists (E. Way, Ed.), Pergamon Press, Oxford, 1980, pp. 3942. H.20. Loew, G. H., Burt, S. K., and Hashimoto, G. M. Quantum Chemical Studies of the Origin of Agonist and Antagonist Activity in 3- and 4- Piperidines, NIDA Monog. 34:399 405 (1981). H.21. Burt, S. K., Loew, G. H., and Hashimoto, G. M. Quantum Chemical Studies of Molecular Features and Receptor Interactions that Modulate Opiate Agonist and Antagonist Activity, in Quantum Chemistry in Biomedical Sciences (H. Weinstein and J. P. Green, Eds.), Academy of Sciences, New York, 1981, pp. 219239. H.22. Loew, G. H., Hashimoto, G., Williamson, L., Burt, S., and Anderson, W. Conformational-Energy Studies of Tetrapeptide Opiates: Candidate Active and Inactive Conformations, Mol. Pharm. 22:667677 (1982). H.23. Loew, G. H., Toll, L., and Keys, C. Computer-Assisted Analysis of Receptor-Binding Studies of [3 H]-Naloxone and [3 H]-DADL: A Reinterpretation of the Na+ Effect, Life Sci. 33(Sup. I):163166 (1983). H.24. Toll, L., Keys, C., and Loew, G. H. Detailed Receptor Binding Studies of a Series of N-Subsiituted Ethyl 3Arylnipecotates, Life Sci. 33(Sup. I):427430 (1983). H.25. Cheng, A. C., Uyeno, E. T., Toll, L., Keys, C., Spangler, D., DeGraw, J. I., Loew, G. H., Camerman, A., and Camerman, N. Analgesics 3. Synthesis, Resolution, X-Ray Structure Determination, Receptor Binding, and Analgesic Properties of 3-Methyl-3-m-Hydroxyphenyl Piperidines

H. Structure/Activity Studies of Opiate Narcotics

H.1. Loew, G. H., Weinstein, H., Srebrenik, S., and Berkowitz, D. S. Quantum Chemical Studies of Morphine-Like Opiate Narcotics: Effect of Polar Group Variations, in Molecular and Quantum Pharmacology (E. Bergman and B. Pullman, Eds.), Reidel, Dordrecht, 1974, pp. 355389. H.2. Loew, G. H. and Berkowitz, D. Quantum Chemical Studies of Morphine-Like Opiate Narcotics. Effect of NSubstituent Variations, J. Med. Chem. 18(7):656662 (1975). H.3. Loew, G. H. and Jester, J. R. Quantum Chemical Studies of Meperidine and Prodine, J. Med. Chem. 18:10511056 (1975). H.4. Loew, G. H., Jester, J. R., Berkowitz, D. S., and Newth, R. C. Quantum Chemical Calculations of Flexible Opiate Narcotics: Methadone, Meperidine and Prodines, Int. J. Quantum Chem. QBS 2:2534 (1975). H.5. Loew, G. H., Berkowitz, D. S., and Newth, R. C. Quantum Chemical Studies of Methadone, J. Med. Chem. 19:863869 (1976). H.6. Loew, G. H., Weinstein, H., and Berkowitz, D. S. Theoretical Study of the Solvent Effect on Ionization and Partition Behavior in Related Opiate Narcotics: Hydromorphone and Oxymorphone, in Environmental Effects and Molecular Structure and Properties (B. Pullman, Ed.), Reidel, Dordrecht, 1976, pp. 239258. H.7. Loew, G. H., Berkowitz, D. S., DeGraw, J. I., Johnson, H. L., Lawson, J. A., and Uyeno, E. T. New N-Substituent Variations in the Morphine Series, in Opiates and Endogenous Opioid Peptides, Elsevier/North-Holland BioMed Press, Amsterdam, 1976, pp. 399402. H.8. Berkowitz, D. S. and Loew, G. H. Quantum Chemical Studies of Opiate Agonist and Antagonist Interactions with Model Anionic Receptor Site, in Opiates and Endogenous Opioid Peptides, Elsevier/North-Holland BioMed Press, Amsterdam, 1976, pp. 387350. H.9. Loew, G. H. and Berkowitz, D. S. Quantum Chemical Studies of N-Substituent Variation in the Oxymorphone Series of Opiate Narcotics, J. Med. Chem. 21:101106 (1978). H.10. Loew, G. H. and Burt, S. K. Energy Conformation Study of Met-Enkephalin and Its D-Ala2 Analogue and Their Resemblance to Rigid Opiates, Proc. Nat. Acad. Sci. 75(1):711 (1978). H.11. DeGraw, J. I., Lawson, J. A., Crase, J. L., Johnson, H. L., Ellis, M., Uyeno, E. T., Loew, G. H., and Berkowitz, D. S. Analgesics I. Synthesis and Analgesic Properties of Nsec-Alkyl- and N-tert-Alkylnormorphines, J. Med. Chem. 21:415422 (1978). H.12. Loew, G. B., Berkowitz, D. S., and Burt, S. StructureActivity Studies of Narcotic Agonists and Antagonists from Quantum Chemical Calculations, NIDA Monograph 22:278316 (1978).

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with N-Substituent Variation, NIDA Monog. 44:8289 (1984). H.26. Toll, L., Keys, C., Polgar, W., and Loew, G. H. The Use of Computer Analysis in Describing Multiple Opiate Receptors, Neuropeptides 5:205208 (1984). H.27. Loew, G. H., Toll, L., Uyeno, E., Judd, A., Lawson, J., Cheng, A., Polgar, W., and Keys, C. Novel -Peptide Antagonists: Synthesis, Receptor Binding and In Vivo Testing of Two D-Ala2 -Met-Enk-Amide Analogs with Unusual Tyr1 -Residues, in Neuropeptides (C. Deber, V. Hruby, and K. Copple, Eds.), Piece Chem., Rockford, IL, 1985, pp. 455502. H.28. Cheng, A. C., Uyeno, E. T., Polgar, W., Toll, L. R., Lawson, J. A., DeGraw, J. I., Loew, G. H., Camerman, A., and Camerman, N. N-Substituent Modulation of Opiate Agonist/Antagonist Activity in Resolved 3-Methyl-3-(mHydroxyphenyl) Piperidines, J. Med. Chem. 29:531537 (1986). H.29. Loew, G. H., Keys, C., Luke, B., Polgar, W., and Toll, L. Structure-Activity Studies of Morphiceptin Analogs: Receptor Binding and Molecular Determinants of -Afnity and Selectivity, Mol. Pharm. 29:546553 (1986). H.30. Loew, G. H., Toll, L., Uyeno, E., Cheng, A., Judd, A., Lawson, J., Keys, C., Amsterdam, P., and Polgar, W. Mechanistic Structure-Activity Studies of Peptide and NonPeptide Flexible Opioids: An Interdisciplinary Approach, in Opioid Peptides: Medicinal Chemistry, NIDA Monog. 69:231265 (1986). H.31. Loew, G. H., Lawson, J., Toll, L., Uyeno, E., Frenking, G., and Polgar, W. Structure Activity Studies of a Series of 4-(m-OH-Phenyl)-Piperidines, in Progress in Opioid Research (J. Holiday and H. H. Lok, Eds.), NIDA Monograph 75:4952 (1987). H.32. Frenking, G., Loew, G. H., and Lawson, J. Theoretical Structure-Activity Studies of Methyl Substituted 4-(mOH-phenyl)-piperidines, in Progress in Opioid Researchi (J. Holiday and H. H. Lok, Eds.), NIDA Monograph 75:53 56 (1987). H.33. Keys, C., Amsterdam, P., Payne, P., Toll, L., and Loew, G. H. Conformational Studies and Receptor Binding of Selective Opioid Peptides, in Progress in Opioid Research (J. Holiday and H. H. Lok, Eds.), NIDA Monograph 75:57 60 (1987). H.34. Lawson, J., Toll, L., Loew, G. H., Frenking, G., DeGraw, J., Uyeno, E., Polgar, W., Camerman, A., Camerman, N., and Adhikesavalu, D. Analgesics 4. Studies on the Effects of the Introduction of Methyl at C-17 of N-Cyclopropylmethyl-Normorphine: Synthesis Receptor Binding, In Vivo Activity, Conformation Energies, NIDA Monograph 76:309315 (1987). H.35. Judd, A. K., Lawson, J. A., Olsen, C. M., Toll, L. R., Polgar, W. E., Uyeno, E. T., Keys, C. J., and Loew, G. H. Novel Selective Met-Enkephahnamide Analogs with Antagonist Activity: Synthesis, Receptor Binding, Analgesic Properties and Conformational Studies, Int. J. Peptide Protein Res. 30:299317 (1987). H.36. Keys, C., Payne, P., Amsterdam, P., Toll, L., and Loew, G. H. Conformational Determinants of High Afnity Receptor Binding of Opioid Peptides, Mol. Pharm. 33:528 536 (1988). H.37. Lawson, J., Cheng, A., DeGraw, J., Frenking, G., Uyeno, E. T., Toll, L., and Loew, G. H. Effects of Addition of a 2-Methyl Group to Ethyl Nipecotates (-Meperidines) on Receptor Afnities and Opiate Agonist/Antagonist Activities, J. Med. Chem. 31:20152021 (1988). H.38. Loew, G. H., Lawson, J. A., Uyeno, E. T., Toll, L., Frenking, G., Polgar, W., Ma, Y. Y., Camerman, N., and Camerman, A. Structure Activity Studies of Morphine Fragments. I. 4-Alkyl-4-(m-Hydroxyl-Phenyl) Piperidines, J. Mol. Pharm. 34:363376 (1988). H.39. Loew, G. H., Collins, J., Payne, P., Judd, A., and Wacknow, K. Energy-Conformational Studies of -Endorphins: Identication of Plausible Folded Conformers, Int. J. Quantum Chem. QBS 15:055066 (1988). H.40. Loew, G. H., Lawson, J., Toll, L., Frenking, G., BerzeteiGurske, I., and Polgar, W. Structure Activity Studies of Two Class of -Aminoamides: The Search for -Selective Opioids, in NIDA Research Monograph #90 Problems of Drug Dependence, pp. 144158 1989. H.41. Loew, G. H., Olsen, C., Uyeno, E., Toll, L., Polgar, W., Judd, A., and Keys, C. Potent Enkephalin-Like Opioid Tetrapeptides Analgesics with Modied Tyrosine Residues, Adv. Biosci. 75:97100 (1989). H.42. Loew, G. H., Toll, L., Lawson, J., Frenking, G., and Polgar, W. Opiate Receptor Heterogeneity: Relative Ligand Afnities and Molecular Determinants of High Afnity Binding at Different Opiate Receptors, in ComputerAssisted Modeling of ReceptorLigand Interactions. Theoretical Aspects and Applications to Drug Design (R. Rein and A. Golumbek, Eds.), Alan R. Liss, New York, 1989, pp. 411432. H.43. Berzetei-Gurske, I. and Loew, G. H. The Novel Antagonist Prole of ()Metazocine, The International Narcotic Res. Conference (INRC), 1989, Alan R. Liss, New York, 1990, pp. 3336. H.44. Goldblum, A., Deeb, O., and Loew, G. H. Semiempirical MNDO/H Calculation of Opiates. I. Building Blocks: Conformations of Piperidine Derivatives and the Effect of Hydrogen Bonding, J. Mol. Struct. (THEOCHEM) 207:1 (1990). H.45. Goldblum, A. and Loew, G. H. A Molecular Model for an Anionic Opiate -Receptor: Afnity and Activation of Morphine Conformers, Eur. J. Pharm. 206:119131 (1991). H.46. Cometta-Morini, C. and Loew, G. H. Development of a Conformational Search Strategy for Flexible Ligands: A Study of the Potent -Selective Opioid Analgesic Fentanyl, J. Comp.-Aided Mol. Des. 5:335356 (1991). H.47. Loew, G. H., Lawson, J., Toll, L., Polgar, W., and Uyeno, E. Structure-Activity Studies of Morphine Fragments. II. Synthesis, Opiate Receptor Binding, Analgetic Activity and Conformational Studies of 2-R-2-(hydroxybenzyl) Piperidines, Eur. J. Med. Chem. 26:763773 (1991). H.48. Lawson, J. A., Toll, L., Polgar, W., Uyeno, E. T., and Loew, G. H. Structure-Activity Studies of Morphine Fragments. III. Synthesis, Opiate Receptor Binding, Analgetic Activity and Conformational Studies of Spiro-[Tetralin1,4 -Piperidines], Eur. J. Med. Chem. 26:775785 (1991). H.49. Loew, G. H., Villar, H. O., Cometta-Morini, C., and Perez, J. J. Conformational and Electronic Properties of MetEnkephalin, Int. J. Quantum Chem. QBS 18:165181 (1991). H.50. Chew, C., Villar, H. O., and Loew, G. H. Theoretical Study of the Flexibility and Solution Conformation of the

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Cyclic Opioid Peptides [D-Pen2 , D-Pen5 ]Enkephalin and [D-Pen2 , L-Pen5 ]Enkephalin, Mol. Pharmacol. 39:502510 (1991). H.51. Costa, M., Hoffman, B. B., and Loew, G. H. Opioid Agonists Binding and Responses in SH-SY5Y Cells, Life Sci. 50:7381 (1991). H.52. Cometta-Morini, C., Maguire, P., and Loew, G. H. Molecular Determinants of Receptor Recognition for the Fentanyl Class of Compounds, Mol. Pharmacol. 41:185196 (1991). H.53. Cometta-Morini, C. and Loew, G. H. Structural and Electronic Requirements for Binding at the -Opioid Receptor, Int. J. Quantum Chem. 44:235250 (1992). H.54. Perez, J., Loew, G. H., and Villar, H. Conformational Study of Met-Enkephalin in Its Zwitterionic Form, Int. J. Quantum Chem. 44:263275 (1992). H.55. Chew, C., Villar, H., and Loew, G. H. Characterization of the Bioactive Form and Molecular Determinants of Recognition of Cyclic Enkephalin Peptides at the Opioid Receptor, Biopolymers 33:647657 (1993). H.56. Costa, E., Hoffman, B., and Loew, G. H. Assessment of -Opioid Receptor Activation by a Series of Peptides in Cultured Cells, Int. J. Peptide Protein Res. 39:245249 (1992). H.57. Maguire, P., Tsai, N., Kamal, J., Cometta-Morini, C., Upton, C., and Loew, G. H. Pharmacological Proles of Fentanyl Analogs at , and Opiate Receptors, Eur. J. Pharmacol. 213:219225 (1992). H.58. Perez, J., Villar, H., and Loew, G. H. Characterization of Low-Energy Conformational Domains for MetEnkephalin, J. Comp.-Aided Mol. Des. 6:175190 (1992). H.59. Perez, J., Villar, H., Uyeno, E., Toll, L., Olsen, C., Polgar, W., and Loew, G. H. Molecular Determinants of Recognition and Activation at the -Opioid Receptor by Met-Enkephalin like Peptides, Int. J. Quantum Chem. QBS 20:147160 (1993). H.60. Maguire, P., Perez, J., Tsai, N. F., Rodriguez, L., Beatty, M. F., Villar, H., Kamal, J., Upton, C., Casy, A. F., and Loew, G. H. Molecular Mechanism of -Selectivity of Indole Analogs of Nonpeptide Opioids, Mol. Pharmacol. 44:12461251 (1993). H.61. Agarwal, A., Beatty, M. F., Maguire, P., and Loew, G. H. Molecular Determinants of Recognition at the Opioid Receptor, Analgesia 1:24702516 (1995). H.62. Chao, T. M., Perez, J., and Loew, G. H. Characterization of the Bioactive Form of Linear Peptide Antagonists at the -Opioid Receptor, Biopolymers 38:759768 (1996). H.63. Alkorta, I. and Loew, G. H. A 3D Model of the -Opioid Receptor and Ligand-Receptor Complexes, Protein Engr. 9:573583 (1996). H.64. Loew, G. H., Agarwal, A., Huang, P., Beatty, M., Maguire, P., and Alkorta, I. Probing -Opioid Receptors with Activation Selective Ligands, Chem. Design Autom. News 11(2):2839 (1996). H.65. Chen, S. W., Maguire, P. A., Davies, F. M., Beatty, M. F., and Loew, G. H. Evidence for -Opioid Receptor Involvement in Fentanyl-Mediated Respiratory Depression, Eur. J. Pharm. 312:241244 (1996). H.66. Maguire, P. and Loew, G. H. Thermodynamics of Ligand Binding to the Cloned -Opioid Receptor, Eur. J. Pharm. 318(23):505509 (1996). H.67. Huang, P., Kim, S., and Loew, G. H. Development of a Common 3D Pharmacophore for -Opioid Recognition from Peptides and Non-Peptides Using a Novel Computer Program, J. Comp.-Aid. Mol. Design 11:2128 (1997). H.68. Filizola, M., Laakonen, L., and Loew, G. H. 3D Modeling, Ligand Binding and Activation Studies of the Cloned Mouse , , and Opioid Receptors, Protein Engr. 12(11):927942 (1999). H.69. Filizola, M., Villar, H. O., and Loew, G. H. Molecular Determinants of Non-Specic Recognition of , , and Opioid Receptors, Bioorganic Medicinal Chem. 9:6976 (2001). H.70. Filizola, M., Villar, O. H., and Loew, G. H. Differentiation of , , and Opioid Receptor Agonists Based on Pharmacophore Development and Computed Physicochemical Properties, J. Comput.-Aided Molec. Drug Des. 15:297307 (2001).

I. Anxiolytics
I.1. Loew, G. H., Nienow, J. R., and Poulsen, M. Theoretical Structure-Activity Studies of Benzodiazepine Analogues: Requirements for Receptor Afnity and Activity, Mol. Pharm. 26:1934 (1984). I.2. Loew, G. H., Toll, L., Lawson, J., Uyeno, E., and Kaegi, H. Pyrazolo[1,5-a]pyridmidines: Receptor Binding and Anxiolytic Behavioral Studies, Pharm. Biochem. Behav. 20:343348 (1984). I.3. Lawson, J., Uyeno, E., Nienow, J., Loew, G. H., and Toll, L. Structure-Activity Studies of -Carboline Analogs, Life Sci. 34:20072013 (1984). I.4. Toll, L., Keys, C., Spangler, D., and Loew, G. H. ComputerAssisted Determination of Benzodiazepine Receptor Heterogeneity, Eur. J. Pharmacol. 99:203209 (1984). I.5. Loew, G. H., Nienow, J., Lawson, J. A., Toll, L., and Uyeno, E. T. Theoretical Structure-Activity Studies of Carboline Analogs: Requirements for Benzodiazepine Receptor Afnity and Antagonist Activity, Mol. Pharm. 28:17 31 (1985). I.6. Villar, H. O., Uyeno, E. T., Toll, L., Polgar, W., Davies, M. F., and Loew, G. H. Molecular Determinants of Benzodiazepine Receptor Afnities and Anticonvulsant Activities, Mol. Pharm. 36:589600 (1989). I.7. Villar, H. O. and Loew, G. H. Molecular Modulators of Benzodiazepine Receptor Ligand Binding, Int. J. Quantum Chem. QBS 16:261271 (1989). I.8. Uyeno, E. T., Davies, M. F., Pryor, G. T., and Loew, G. H. Selective Effect on Punished Versus Unpunished Responding in a Conict Test as the Criterion for Anxiogenic Activity, Life Sci. 47:13751382 (1990). I.9. Loew, G. H., Villar, H. O., Jung, W., and Davies, M. F. Computer-Aided Drug Design for the Benzodiazepine Receptor Site: A Three-Component Mechanistic Approach Using the Techniques of Computational Chemistry/3D Searching and Receptor Modeling, NIDA Technical Review

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Emerging Technologies for Drug Abuse Research, Nida Res. Monograph 112:4361 (1991). I.10. Villar, H., Davies, M., Loew, G. H., and Maguire, P. Molecular Models for Recognition and Activation at the Benzodiazepine Receptor. A Review, Life Sci. 48:593602 (1991). I.11. Kantola, A., Villar, H. O., and Loew, G. H. Atom Based Parametrization for a Conformationally Dependent Hydrophobic Index, J. Comput. Chem. 12(6):681689 (1991). I.12. Villar, H. O. and Loew, G. H. Properties of Selective Type I Benzodiazepine Receptor Ligands, Int. J. Quantum Chem. QBS 18:131149 (1991). I.13. Maguire, P., Villar, H. O., Davies, M. F., and Loew, G. H. Thermodynamic Analysis of Binding to the Cerebellar Type I Benzodiazepine Receptor, Eur. J. Pharmacol. (Mol. Pharm. Section) 226:233238 (1992). I.14. Maguire, P., Davies, M. F., Villar, H. O., and Loew, G. H. Evidence for More than Two Central Benzodiazepine Receptors in Rat Spinal Cord, Eur. J. Pharmacol. 214:8588 (1992). I.15. Onaivi, E. S., Maguire, P. A., Tsai, N. F., Davies, M. F., and Loew, G. H. Comparison of Behavioral and Central BDZ Binding Prole in Three Rat Lines, Pharmacol. Biochem. & Behav. 43:825831 (1992). I.16. Loew, G. H., Villar, H. O., and Alkorta, I. Review: Strategies for Indirect Computer-Aided Drug Design, Pharm. Res. 10(4):475486 (1993). I.17. Davies, M. F., Maguire, P., and Loew, G. H. Zinc Selectively Inhibits Flux through Benzodiazepine-Insensitive -Aminobutyric Acid Chloride Channels in Cortical and Cerebellar Microsacs, Mol. Pharmacol. 44:876881 (1993). I.18. Schove, L. T., Perez, J. J., and Loew, G. H. Molecular Determinants of Recognition and Activation at the Cerebellar Benzodiazepine Receptor Site, Bioorgan. Med. Chem. 2:1029 1049 (1994). I.19. Davies, M. F., Onaivi, E. S., Chen, S., Maguire, P. A., Tsai, N. F., and Loew, G. H. Evidence for Central Benzodiazepine Receptor Heterogeneity from Behavior Tests, Pharm. Biochem. Behav. 49:4756 (1994). I.20. Schove, L. T., Perez, J. J., Maguire, P. A., and Loew, G. H. Comparisons of a New Class of Pyrrole Containing Benzodiazepine Ligands to the Pyrazoloquinolinones CGS9896, 9895 & 8216, Med. Chem. Res. 4:307314 (1994). I.21. Chen, S., Davies, M. F., and Loew, G. H. Food Palatability and Hunger Modulated Effects of CGS9896 and CGS8216 on Food Intake, Pharm. Biochem. Behav. 51:499503 (1995). I.22. Maguire, P. A., Mechanick, J. I., Davies, M. F., Ellis, D. M., Meredith, D. B., and Loew, G. H. Resolving Receptor Heterogeneity Using Fourier-derived Afnity Spectrum Analysis and LIGAND: Benzodiazepine Receptors in the Rat Spinal Cord, J. Pharmacol. Exp. Ther. 273:842849 (1995). I.23. Maguire, P. A., Davies, M. F., and Loew, G. H. Binding of 1,4 Benzodiazepines to a Novel [3 H]Ro15-4513 Binding Site in the Rat Spinal Cord, Eur. J. Pharm. 280:167173 (1995). I.24. Schove, L. T., Chen, S., Beatty, M., Maguire, P. A., Davies, M. F., and Loew, G. H. A Behaviorally Selective Class of Thiophene-Containing Benzodiazepine Receptor Ligands, Bioorgan. Med. Chem. 3:15471561 (1995). I.25. Chen, S., Chen, H. A., Davies, M. F., and Loew, G. H. Putative Benzodiazepine Partial Agonists Demonstrate Receptor Heterogeneity Pharmac, Biochem. Behav. 53:8797 (1996). I.26. Chen, S., Rodrigues, L., Davies, M. F., and Loew, G. H. The Hyperphagic Effect of 3-Hydroxylated Pregnane Steroids in Male Rats, Pharm. Bioch. Behav. 53:777782 (1996). I.27. Filizola, M., Harris, D., and Loew, G. H. BenzodiazepineInduced Hyperphagia: Development and Assessment of a 3D Pharmacophore by Computational Methods, J. Biomol. Str. Dyn. 17(5):769778 (2000). I.28. Harris, D., and Loew, G. H. Development and Assessment of a 3D Pharmacophore for Ligand Recognition of BDZR/GABA Receptors Initiating the Anxiolytic Response, Bioorgan. Med. Chem. 8:25272538 (2000). I.29. Harris, D., DeLeroy, T. M., He, X., Cook, J. M., and Loew, G. H. Determinants of Recognition of Ligands Binding to Benzodiazepine Receptor/GABA Receptors Initiating Sedation, Eur. J. Pharmacol. 401:271287 (2000). I.30. Lameh, J., Wang, P., Elgart, D., Meredith, D., Shafer, S. L., and Loew, G. H. Unraveling the Identity of Benzodiazepine Binding Sites in Rat Hippocampus and Olfactory Bulb, Eur. J. Pharmacol. 400:167176 (2000). I.31. Lameh, J., Wang, P., Meredith, D., Shafer, S. L., and Loew, G. H. Characterization of Benzodiazepine Receptors in the Cerebellum, Prog. Neuro-Psychopharmacol. & Biol. Psychiat. 24:979991 (2000). I.32. Filizola, M., Harris, D., and Loew, G. H. Development of 3D Pharmacophore for Non-Specic Ligand Recognition of 1, 2, 3, 5 and 6 Containing GABA/Benzodiazepine Receptors, Bioorg. Med. Chem. 8(7):17991807 (2000). I.33. Filizola, M., Harris, D., and Loew, G. H. BenzodiazepineInduce Hyperphagia: Development and Assessment of a 3D Pharmacophore by Computational Methods, J. Biomol. Struct. & Dyn. 17(5):110 (2000).

J. Antimalarials/Analgesics/ Retinoids/Cocaine
J.1. Loew, G. H. and Sahakian, R. Conformational Studies of a Family of Related Antimalarial Phenanthrene Amino Alcohols, J. Med. Chem. 20:103106 (1977). J.2. Glaser, R., Frenking, G., Loew, G. H., Donnell, D., and Agranat, I. Stereochemistry and Conformation in Solution of Nefopam Hydrochloride, a Benzoxazocine Analgesic Drug, New J. Chem. 12:953959 (1988). J.3. Glaser, R., Frenking, G., Loew, G. H., Donnell, D., Cohen, S., and Agranat, I. Solid-State Stereochemistry of Nefopam Hydrochloride, A Benzoxazocine Analgesic Drug, J. Chem. Soc. Perkin Trans. II:113122 (1989). J.4. Villar, H. O. and Loew, G. H. A Conformational Study of Cocaine and Its Diastereomers, J. Comput. Chem. 11(9):1111 1118 (1990). J.5. Dawson, M., Hobbs, P. D., Derdzinski, K. A., Chao, W. R., Frenking, G., Loew, G. H., Getten, A. M., Livapoli, J. L., Williams, J. B., Sani, B. P., Wille, J. J., and Schiff, L. J. Effect of Structural Modication in the C7 C11 Region of the Retinoid Skeleton in Biological Activity in a Series of Aromatic Retinoids, J. Med. Chem. 32:1504 (1989).

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J.6. Loew, G. H., Villar, H. O., Maguire, P. A., and Davies, M. F. Medication Development: Drug Discovery, Databases, and Computer-Aided Drug Design, in NIDA Research Monograph, Vol. 134 (R. Rapaka and R. Hawks, Eds.), National Institute on Drug Abuse, 1993, pp. 165177. K.13. Loew, G. H., Kirkjian, E., and Rebagliati, M. Metabolism and Relative Carcinogenic Potency of Chloroethylenes: A Quantum Chemical Structure-Activity Study, Chem.Biol. Interact. 43:3366 (1983). K.14. Loew, G. H., Poulsen, M. T., Spangler, D., and Kirkjian, E. Mechanistic Structure-Activity Studies of Carcinogenic Dialkylnitrosamines, Int. J. Quantum Chem. QBS 10:201 213 (1983). K.15. Loew, G. H., Rebagliati, M., and Poulsen, M. Metabolism and Relative Carcinogenic Potency of Chloroethanes: A Quantum Chemical Structure-Activity Study, Cancer Biochem. Biophys. 7:109132 (1984). K.16. Loew, G. H., Poulsen, M., Kirkjian, E., and Rebagliati, M. Mechanistic Structure-Activity Studies Using Theoretical Chemical Methods: Application to Halohydrocarbon Carcinogens, in Proceedings of Seminar on Modeling and Simulation for Safety and Risk Assessment, London, December 37, 1984. K.17. Loew, G. H., Spangler, D., and Spangord, R. J. ComputerAssisted Risk Assessment: Mechanistic Structure-Activity Studies of Mutagenic Nitroaromatic Compounds, in QSAR In Toxicology and Xenobiochemistry, Elsevier Press, Amsterdam, Pharmacochem. Libr., Vol. 8, pp. 111126 (1984). K.18. Loew, G. H., Poulsen, M., Kirkjian, E., Ferrell, J., Sudhindra, B. S., and Rebagliati, M. Computer-Assisted Mechanistic Structure-Activity Studies: Application to Diverse Classes of Chemical Carcinogens, Environ. Health Persp. 61:6996 (1985). K.19. Poulsen, M., Spangler, D., and Loew, G. H. Nitrosamine Carcinogen Activation Pathway Determined by Quantum Chemical Methods, Mol. Tox. 1:3547 (1987). K.20. Camper, D. L., Loew, G. H., and Collins, J. R. Steric and Electronic Criteria for Teratogenicity of Short Chain Aliphatic Acids, Int. J. Quantum Chem. 17:173187 (1990). K.21. Chang, Y.-T. and Loew, G. H. The Reaction of Atomic Oxygen with Methanethiol. A Theoretical Study of the Structure and the Potential Energy Surface, Chem. Phys. Lett. 205(6):543549 (1993).

K. Computer-Aided Risk Assessment Chemical Carcinogens/Teratogens

K.1. Loew, G. H., Wong, J., Phillips, J., Hjelmeland, L., and Pack, G. Quantum Chemical Studies of the Metabolism of Polycyclic Aromatic Hydrocarbons: Bay Region Reactivity as a Criterion for Carcinogenic Potency, Cancer Biochem. Biophys. 2:113122 (1978). K.2. Loew, G. M., Wong, J., Phillips, J., Hjelmeland, L., and Pack, G. Quantum Chemical Studies of the Metabolism of Benzo[a]pyrene, Cancer Biochem. Biophys. 2:123130 (1978). K.3. Loew, G. H., Phillips, J., and Pack, G. Quantum Chemical Studies of the Metabolism of Polycyclic Aromatic Amines and the Stabilities and Electrophilicities of their Arylnitrenium Ions in Relation to Their Mutagenic/Carcinogenic Potencies, Cancer Biochem. Biophys. 3:101110 (1979). K.4. Loew, G. H. and Ferrell, J. E. Mechanistic Studies of Arene Oxide and Diol Epoxide Rearrangement and Hydrolysis Reactions, J. Am. Chem. Soc. 101:13851388 (1979). K.5. Loew, G. H., Sudhindra, B. S., Walker, J., Sigman, C., and Johnson, H. Correlation of Calculated Electronic Parameters of Fifteen Aniline Derivatives with Their Mutagenic Potencies, J. Envir. Path. & Tox. 2:10691078 (1979). K.6. Loew, G. H., Sudhindra, B. S., and Ferrell, J. E. Quantum Chemical Studies of Polycyclic Aromatic Hydrocarbons and their Metabolites: Correlations to Carcinogenicity, Chem.-Biol. Interact. 26:7589 (1979). K.7. Loew, G. H., Sudhindra, B. S., Burt, S. K., Pack, G. R., and MacElroy, R. Aromatic Amine Carcinogenesis: Activation and Interaction with Nucleic Acid Bases, Int. J. Quantum Chem. QBS 6:259281 (1979). K.8. Loew, G. H., Poulsen, M., Ferrell, J. E., and Chaet, D. Quantum Chemical Studies of Methylbenz[a]anthracenes: Metabolism and Correlations with Carcinogenicity, Chem.-Biol. Interact. 31:319340 (1980). K.9. Loew, G. H., Pudzianowski, A. T., Czerwinski, A., and Ferrell, J. E. Mechanistic Studies of Addition of Nucleophiles to Arene Oxides and Diol Epoxides: Candidate Ultimate Carcinogens, Int. J. Quantum Chem. QBS 7:223244 (1980). K.10. Poulsen, M. T. and Loew, G. H. Quantum Chemical Studies of Methyl and Fluoro Analogs of Chrysene: Metabolic Activation and Correlation with Carcinogenic Activity, Cancer Biochem. Biophys. 5:8190 (1981). K.11. Loew, G. H. and Poulsen, M. T. Quantum Chemical Studies of Aatoxins: Metabolism and Carcinogenic Activity, Int. J. Quantum Chem. QBS 8:95107 (1981). K.12. Loew, G. H., Ferrell, J., and Poulsen, M. Mechanistic Structure-Activity Studies Using Quantum Chemical Methods: Application to Polycyclic Aromatic Hydrocarbon Carcinogens, in Structure Activity Correlation as a Predictive Tool in Toxicology (L. Goldberg, Ed.), Hemisphere Publishing, 1982, pp. 111138.

L. Structure of DNA and Interaction with Small Molecules

L.1. Waleh, A., Hudson, B., and Loew, G. H. Excited Electronic States of the Ethidium Cation, Biopol. 15:16371640 (1976). L.2. Pack, G. R., Muskavitch, M. A., and Loew, G. H. Kinked DNA: Energetics and Conditions Favoring Its Formation, Biochim. Biophys. Acta 478:922 (1977). L.3. Pack, G. R. and Loew, G. H. The Origins of Sequence Specicity of Ethidium Nucleic Acid Intercalation, Int. J. Quantum Chem. QBS 4:8796 (1977). L.4. Pack, G., Loew, G., Yamabe, S., and Morokuma, K. Comparative Study of Semiempirical Methods for Calculating Interactions between Large Molecules with an Application to the ActinomycinGuanine Complex, Int. J. Quantum Chem. QBS 5:417432 (1978). L.5. Pack, G. R. and Loew, G. H. Origins of the Specicity in the Intercalation of Ethidium into Nucleic Acids. A Theoretical Analysis, Biochim. Biophys. Acta 519:163172 (1978).

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L.6. Pack, G. R., Hashimoto, G., and Loew, G. H. Quantum Chemical Calculations on the Two-Step Mechanism of Proavin Binding to DNA, Annals New York Academy of Sciences 367:240249 (1978). L.7. Liebmann, P., Loew, G., McLean, A. D., and Pack, G. R. Ab Initio SCF Studies of Interactions of Li+ , Na+ , Be2+ , Mg2+ with H2 PO4 : Model for Cation Binding to Nucleic Acids, J. Am. Chem. Soc. 104:691697 (1982). L.8. Liebmann, P., Loew, G. H., Burt, S., Lawless, J., and MacElroy, R. D. Interaction of Metal Ions and Nucleotides: Possible Mechanisms for the Adsorption of Nucleotides on Homoionic Bentonite Clays, Inorg. Chem. 21:15861594 (1982). L.9. Poulsen, M., Johnson, P. H., and Loew, G. H. PeptideNucleic Acid Interactions: Possible Recognition Determinants of ECO RI Endonuclease, in Molecular Basis of Cancer, Part B: Macromolecular Recognition, Chemotherapy and Immunology (R. Rein, Ed.), Liss, 1985, pp. 7790. L.10. Pohorille, A. and Loew, G. H. Base-Pairing Properties of O-Methylated Bases of Nucleic Acids. Energetic and Steric Considerations, Biophys. Chem. 22:3751 (1985). L.11. Chang, Y.-T. and Loew, G. H. Reaction Mechanisms of Formaldehyde with Endocyclic Imino Groups of Nucleic Acid Bases, J. Am. Chem. Soc. 116:35483555 (1994). N.2. Huang, P., Bertaccini, E., and Loew, G. H. Molecular Dynamics Simulation of Anesthetic-Phospholipid Bilayer Interactions, J. Biomolec. Struct. Dyn. 12(4):725754 (1995). N.3. Huang, P. and Loew, G. H. Interaction of an Amphiphilic Peptide with a Phospholipid Bilayer Surface by Molecular Dynamics Simulation Study, J. Biomol. Struct. Dyn. 12(5):937956 (1995).

O. Reviews
O.1. Loew, G. H., Herman, Z. S., Rohmer, M. M., Goldblum, A., and Pudzianowski, A. Structure, Spectra and Function of Model Cytochrome P450, in Quantum Chemistry in Biomedical Sciences (H. Weinstein and J. P. Green, Eds.), New York Academy of Sciences, New York, 1981, pp. 192218. O.2. Loew, G. H., Spangler, D., and Pudzianowski, A. Structure and Spectra of Stable and Transient States and Mechanisms of Oxidation of Model Cytochrome P450, in The Biological Chemistry of Iron (H. B. Dunford et al., Eds.), Reidel, Dordrecht, 1982, pp. 295312. O.3. Loew, G. H. Theoretical Investigations of Iron Porphyrins in Iron PorphyrinsPart I (B. P. Lever and H. B. Gray, Eds.), Addison Wesley, New York, 1983, pp. 387. O.4. Loew, G. H., Collins, J., Luke, B., Waleh, A., and Pudzianowski, A. Theoretical Studies of Cytochrome P450. Characterization of Stable and Transient Active States, Reaction Mechanisms and SubstrateEnzyme Interactions, Enzyme 36:5478 (1986). O.5. Loew, G. H. and Burt, S. Quantum Mechanics and the Modeling of Drug Properties, in Comprehensive Medicinal Chemistry, Vol. 4, Quantitative Drug Design (C. A. Ramsden, Ed.), Pergamon Press, Oxford, 1990, pp. 105123. O.6. Loew, G. H., Collins, J. R., and Villar, H. O. Studies of Structure Spectra and Function of Heme Proteins and Mechanisms of Drug Action and Rational Drug Design, in Theoretical Biochemistry and Molecular Biophysics, Vol. 2 (R. Lavery and D. L. Beveridge, Eds.), Adenine Press, New York, 1991, pp. 87106. O.7. Loew, G. H. and Collins, J. R. Theoretical Studies of Structure-Function Relationships in Cytochrome P450. Characterization of Active Sites, Reaction Mechanisms, SubstrateEnzyme Interactions and Stereoelectronic Modulators of Product Distribution, in Frontiers in Biotransformation, Vol. 8 (K. Ruckpaul, Ed.), Akademie, Berlin, 1992. O.8. Loew, G. H., Chang, Y.-T., and Harris, D. L. Three Dimensional Aspects of Metabolism in Human P450 System, in Drug Metabolism Databases and High-Throughput Testing During Drug Design and Development (P. W. Erhardt, Ed.), IUPAC, Blackwell Science, Malden, Ma, 1999, pp. 137144. O.9. Loew, G. H. Electronic Structure of Heme Sites, in Inorganic Electronic Structure and Spectroscopy, Vol. II Applications and Case Studies (E. I. Solomon and A. B. P. Lever, Eds.), Wiley, New York, 1999, pp. 451531.

M. Structure/Activity Studies of Enzymes

M.1. Loew, G. H. and Thomas, D. D. Molecular Orbital Calculations of the Catalytic Effect of Lysozyme. 1. Glu 35 as General Acid Catalyst, J. Theor. Biol. 36:89104 (1972). M.2. Ferrell, J. E., Chang Singm, P. D.; Loew, G. H., King, R., Mansour, J. M., and Mansour, T. Structure/Activity Studies of Flavonoids as Inhibitors of Cyclic AMP Phosphodiesterase and Relationship to Quantum Chemical Indices, Mol. Pharm. 16:556568 (1979). M.3. Anderson, W., Burt, S., and Loew, G. H. Energy Conformation Studies of Frequency of -Turns in Tetrapeptide Sequences, Int. J. Peptide Protein Res. 14:402408 (1979). M.4. Goldbeck, R. A. and Loew, G. H. Evidence for -Keto-Enol Tautomerism in Reduced Acetylisoalloxazines, Bioorg. Chem. 14:211221 (1986).

N. Modeling of Lipid Bilayers

N.1. Huang, P., Perez, J. J., and Loew, G. H. Molecular Dynamics Simulations of Phospholipid Bilayers, J. Biomolec. Struct. Dyn. 11(5):927956 (1994).

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