SMASH NMR 2019 conference

SMASH 2019 Program

Sat, Sep 21, 2019

10:00am

Meeting of the Portuguese Nuclear Magnetic Resonance Network

 10:00am - 6:00pm, Sep 21

This is not a formal SMASH event.

The PTNMR meeting will take place in the 21st of September in the Department of Chemistry and
Biochemistry at Faculdade de Ciências da Universiade do Porto (Building FC2, room A2) as a satellite
meeting to the SMASH.

VENUE
View directions from Sheraton Porto Hotel & Spa to Faculdade de Ciências da Universidade do Porto in
Google Maps.

https://goo.gl/maps/GmuBUcBWsp2eGRjV9

REGISTRATION
Attendance to the meeting is free of charge, however registration is required (meals will not be provided).

Please follow this link for registration:

https://forms.gle/mwciumrzBTZRmh8H9

Registration
 10:00am - 11:15am, Sep 21

Attendance to the meeting is free of charge, however registration is required (meals will not be provided).

Please follow this link for registration:

https://forms.gle/mwciumrzBTZRmh8H9

11:15am

Opening
 11:15am - 11:30am, Sep 21

 Speaker

Eurico Cabrita Faculdade de Ciências e Tecnologia da Universidade NOVA de Lisboa, Caparica, Portugal

11:30am

Understanding the mechanism of CO2 chemisorption on amine-modified porous solid sorbents

for gas capture applications
 11:30am - 12:00pm, Sep 21

 Speaker
 Mariana Sardo CICECO, Universidade de Aveiro, Aveiro, Portugal

12:00pm

CRAFT – a new paradigm in NMR processing

 12:00pm - 12:30pm, Sep 21

 Speaker

Krish Krishnamurthy Chempacker LLC, San Jose, CA, USA

12:30pm

Lunch
 12:30pm - 2:30pm, Sep 21

2:30pm

NMR Relaxometry in Complex Soft-Matter Systems: Experimental Results and Model Fitting
 2:30pm - 3:00pm, Sep 21

 Moderator

Ricardo Louro ITQB-UNOVA

 Speaker

Pedro Sebastião Instituto Superior Técnico, Universidade de Lisboa, Lisboa, Portugal

3:00pm

PTNMRPhD Oral Communication Session

 3:00pm - 4:15pm, Sep 21

 Moderator

Ana Sofia Ferreira FCT, UNova Lisboa

 5 Subsessions

 Pumping iron: Understanding the assimilatory and dissimilatory pathways in Gram-

negative bacteria
 3:00pm - 3:15pm, Sep 21

 Preliminary data on potential biomarkers in thyroid cancer

 3:15pm - 3:30pm, Sep 21

 Human Carbonic Anhydrase: A paramagnetic tale

 3:30pm - 3:45pm, Sep 21

 Metabolomics of an endocrine-related breast cancer mouse model

 3:45pm - 4:00pm, Sep 21

 The Exquisite Mechanism of Binding of Human Macrophage Galactose-Type

Lectin
 4:00pm - 4:15pm, Sep 21

4:15pm

Coffee and PTNMRPhD Poster Session

 4:15pm - 5:30pm, Sep 21

5:30pm

Understanding protein stability in ionic liquids: a view from NMR

 5:30pm - 6:00pm, Sep 21

 Moderator

Conceição Rangel University of Porto

 Speaker

Eurico Cabrita Faculdade de Ciências e Tecnologia da Universidade NOVA de Lisboa, Caparica, Portugal

Sun, Sep 22, 2019

9:00am

JEOL User Meeting

 9:00am - 12:30pm, Sep 22

Details/Registration: http://go.jeolusa.com/SMASH

ACD/Labs User Meeting

 9:00am - 12:30pm, Sep 22

Details/Registration: https://www.acdlabs.com/company/events/eventinfo.php?id=582
1:30pm

Bruker User Meeting

 1:30pm - 5:00pm, Sep 22

Details/Registration: https://www.bruker.com/events/smash.html

Mestrelab Research User Meeting

 1:30pm - 5:00pm, Sep 22

Details/Registration: https://mestrelab.com/events/smash-nmr-2019-meet-mestrelab-event/

5:00pm

Registration
 5:00pm - 6:30pm, Sep 22

6:45pm

Buses to dinner
 6:45pm - 7:00pm, Sep 22

7:30pm

Mixer & Dinner at Palacio da Bolsa

 7:30pm - 11:00pm, Sep 22

11:00pm

Buses to the Sheraton Porto Hotel

 11:00pm - 11:15pm, Sep 22

Mon, Sep 23, 2019

8:50am

Opening Remarks
 8:50am - 9:00am, Sep 23

9:00am

Frontiers in NMR Sensitivity

 9:00am - 10:30am, Sep 23

Session Organizer/Lead Speaker: Lyndon Emsley, EPFL

Moderator: Christina Thiele, TU Darmstadt

Relatively low sensitivity is still the key bottleneck to increasing the areas of application for modern multi-
dimensional NMR in molecular and materials sciences. Even in many conventional applications, determining
connectivities using experiments introduced more than 20 years ago, such as INADEQUATE, is still difficult
because of the detection limits. Studying mass limited, or very dilute systems, such as molecules on surfaces, is
similarly handicapped by sensitivity. This session will focus on the methods that are being introduced today to
successfully remove the sensitivity limit for NMR spectroscopy, and the new areas of application that this opens
up for characterisation of small molecules in a range of previously inaccessible environments.

 Speakers
 Lyndon Emsley Professor, EPFL

Lucio Frydman Professor and Head, Weizmann Institute

Victoria Gómez Ramon y Cajal senior researcher, University Of Castilla-la Mancha

Thomas Robertson PhD Student, Manchester Metropolitan University

4 Subsessions

 DNP Enhanced NMR Crystallography

 9:00am - 9:25am, Sep 23

 Zeno to the Rescue: Projective measurements to enhance cross peak intensities in

NOESY and TOCSY based NMR correlations in peptides, nucleic acids, sugars and
metabolites
 9:25am - 9:50am, Sep 23

 New sensitivity limits for small-volume NMR in combination with hyperpolarization

techniques
 9:50am - 10:10am, Sep 23

 Hitting the Jackpot: Forensic Hyperpolarisation of Fentalogues

 10:10am - 10:30am, Sep 23

10:30am

Break
 10:30am - 11:00am, Sep 23

11:00am

Workshop: Analysis of dynamic systems

 11:00am - 12:30pm, Sep 23

Monitoring specific information (i.e., physico-chemical properties, chemical reactions, etc.) is the key to chemical
process control when looking at dynamic systems, and quantitative online NMR spectroscopy is the method of
choice for the investigation and understanding of dynamic multi-component systems. NMR provides rapid and
non-invasive information, and due to the inherent linearity between sample concentration and signal intensity,
peak areas can be directly used for quantification of multiple components in a mixture (without the need for any
further calibration). This is one of the most attractive features of quantitative NMR spectroscopy. With the launch
of devices covering magnetic field strengths from 40 to 90 MHz, so called compact or benchtop NMR systems,
this analytical method is now reaching a sufficient degree of compactness and operability for an application
outside of very specialized laboratories.

Whilst there are also many other tools available to examine various analytical parameters from dynamic
processes, such as mass spectrometry, (near) infrared or Raman spectroscopy, each of these tools can only
really be used independently. How can we examine and compare all data describing a particular chemical
reaction? How can we visualize information rich, specific, or direct methods together with less specific but
established analytical methods? And how can we transfer calibration information to the most appropriate process
 analytical method or method combination? Quantitative NMR spectroscopy (qNMR) has the potential to
substitute offline laboratory analysis for calibration purposes by delivering quantitative reference data as an online
method.

The workshop briefly presents the current state of the art of the analysis of dynamic systems by online NMR
spectroscopy and analytical data fusion, with the remaining time being used for questions and open discussion
with the attendees.

 Speakers

Michael Maiwald Scientist, Bundesanstalt für Materialforschung und -prüfung (BAM)

David Foley Senior Principal Scientist, Pfizer

12:30pm

Lunch
 12:30pm - 2:00pm, Sep 23

2:00pm

Posters even
 2:00pm - 3:30pm, Sep 23

3:30pm

Break
 3:30pm - 4:00pm, Sep 23

4:00pm

Hot Topics
 4:00pm - 5:30pm, Sep 23

Session Organizer/Lead Speaker: Josep Sauri, Merck

Moderator: Laura Castañar, University of Manchester

Despite the increasing number of new analytical techniques, NMR continues undeniably to be the most widely
utilized and preferred analytical technique for the constitutional and configurational analysis of small organic
molecules.

This session will explore recent methods developed for the NMR characterization and structure elucidation of
organic small molecules, including both natural products and pharmaceuticals. Special emphasis will be placed
on showcasing innovative NMR methods that go beyond the more conventional NMR techniques, including pulse
sequence developments, anisotropic NMR methods and computational tools – among others, which have the
potential to be game-changers in the assignment of complex molecular structures.

 Speakers

Josep Saurí Sr. Scientist, MSD

 Katalin Kövér Professor, University of Debrecen, Hungary

Juan Carlos Fuentes MPI-BPC

Kirk Gustafson Senior Investigator, National Cancer Institute, NIH

4 Subsessions

 Modern approaches to the NMR characterization of complex natural

products
 4:00pm - 4:25pm, Sep 23

 SEA XLOC: Distinguishing two- and three-bond correlations in heteronuclear NMR

spectroscopy
 4:25pm - 4:50pm, Sep 23

 Using Proton Residual Chemical Shift Anisotropy at Microgram Level for the
Determination of the Relative Configuration in Marine Natural Products
 4:50pm - 5:10pm, Sep 23

 Application of New NMR Methodologies in the Structural Characterization of a Novel

Family of Alkaloids from the Marine Ascidian Polyandrocarpa sp.
 5:10pm - 5:30pm, Sep 23

6:45pm

Buses to dinner
 6:45pm - 7:00pm, Sep 23

7:30pm

SMASH 20th Anniversary Celebration (inc. Dinner) at Casa Ferreirinha

 7:30pm - 11:00pm, Sep 23

11:00pm

Buses to the Sheraton Porto Hotel

 11:00pm - 11:15pm, Sep 23

Tue, Sep 24, 2019

9:00am

Small molecules in biological systems

 9:00am - 10:30am, Sep 24

Session Organizer/Lead Speaker: Maria Rangel, University of Porto

Moderator: Amy Freund, Bruker

Small molecules are of great importance for life since they perform essential roles in living organisms. Either as
 entities, which are usually found in the cell, or as molecules, which are administered for a certain therapeutic or
nutritional purpose.

The most common and known usage of small molecules is as drugs to heal a particular disease. Nowadays the
application of small molecules in biological marking, sensing and imaging is also very relevant. In any of the
applications the characterization of the structure of the molecule and of the study of its interaction with biological
targets is crucial to understand their mode of action and to improve their efficacy.

The session will cover magnetic resonance studies regarding structural studies of various types of small
molecules and their interactions with biological targets.

 Speakers

Maria Rangel Associate Professor, University of Porto

Jesus Angulo Senior Lecturer in NMR Spectroscopy, University of East Anglia

Markus Schade Scientific Director, Grunenthal GmbH

Mariana Gallo Senior Scientist, IRBM

4 Subsessions

 Insights on the interaction of 3-hydroxy-4-pyridinones and their metal ion chelates

with membrane models from biophysical studies
 9:00am - 9:25am, Sep 24

 Novel Developments in Saturation Transfer Difference (STD) NMR Approaches to

Investigate Weak Protein-Ligand Interactions
 9:25am - 9:50am, Sep 24

 NMR Fragment-based discovery of novel potent Sepiapterin Reductase Inhibitors

 9:50am - 10:10am, Sep 24

 A Novel Method using NMR for Plasma Protein Binding Assessment in Drug
Discovery Programs
 10:10am - 10:30am, Sep 24

10:30am

Break
 10:30am - 11:00am, Sep 24

11:00am

Industrial applications of NMR

 11:00am - 12:30pm, Sep 24

Session Organizer/Lead Speaker: Maria Victoria Silvia Elipe, Amgen

 Moderator: David Foley, Pfizer

NMR has been extensively applied in industries such as pharmaceutical, chemical, food, petroleum, polymers,
including NMR contract laboratories serving industry needs. The applications range from structure elucidation of
materials including relative conformation/configuration analyses when appropriate, kinetic and thermodynamic
information of chemical processes, purity of materials by different nuclides, complex mixture analysis, solid
characterization of materials (e.g., polymorphs), drug content in formulated drugs, polymer characterization,
water determination of materials including in porous rocks by relaxometry, and more. In addition, NMR
instruments in industry are widely applied from the low to the high field NMR with samples being analyzed as
diluted liquid solutions, direct liquids or solids. Technology development has also been key for NMR in industry to
support processes and process understanding.
In the session of NMR in industry, we will be exposed to some of those applications involving technology
developments, applications in the pharmaceutical industry at different fields for characterization and process
understanding, NMR contract laboratories support, and others to have an overview of the importance on NMR in
industry.

 Speakers

Maria Victoria Silva Elipe Principal Scientist, Amgen

Bernd Diehl Owner, Spectral Service AG

Nichola Davies Associate Principal Scientist, AstraZeneca

Kathleen Farley Senior Principal Scientist, Pfizer

4 Subsessions

 Recent technology development and process understanding in high and low field
NMR for small molecule pharmaceutics at Amgen
 11:00am - 11:25am, Sep 24

 NMR of the Periodic Table, direct and indirect observation

 11:25am - 11:50am, Sep 24

 10 things to do with an Open Access Proton NMR spectrum of classical and emerging
drug modalities
 11:50am - 12:10pm, Sep 24

 A New Small Volume Online NMR Reaction Monitoring System

 12:10pm - 12:30pm, Sep 24

12:30pm

Buffet lunch and Posters odds

 12:30pm - 2:30pm, Sep 24

2:30pm
 Free time
 2:30pm - 11:00pm, Sep 24

Wed, Sep 25, 2019

9:00am

Advances in ssNMR
 9:00am - 10:30am, Sep 25

Session Organizer/Lead Speaker: Les Hughes, AstraZeneca

Moderator: Ann-Christin Pöppler, University of Würzburg

ssNMR is now commonly found in universities and increasingly in industry with many small molecule applications
in chemistry, geology and materials science . Recent years have seen significant advances including high speed
MAS facilitating the use of protons in the structural analysis of solids. Also NMR crystallography, the combined
use of solid state NMR data and ab initio calculation of NMR parameters, is now widely used in academia and
increasingly in industry as a complementary tool for crystal structure determination. It is useful for refining and
improving the quality of structural models based on both single crystal and powder X-ray diffraction data and
numerous examples can now be found in the literature.

In this session we will present new examples of how ssNMR and NMR crystallography are being applied to the
analysis of challenging small molecules.

 Speakers

Les Hughes AZ

Paul Hodgkinson Professor, Durham University

Pinelopi Moutzouri Postdoctoral Researcher, EPFL

Steve Bai Professor and Director of NMR Core Facilities, University of Delaware

4 Subsessions

 Combining solution and solid-state NMR data to identify Tolfenamic Acid polymorphs
and their crystal conformations
 9:00am - 9:25am, Sep 25

 NMR Crystallography of Disorder in Molecular Organics

 9:25am - 9:50am, Sep 25

 Methods to improve resolution in 1H solid state NMR at ultra-fast

MAS
 9:50am - 10:10am, Sep 25

 43Ca Solid-state NMR Spectroscopy of Atorvastatin

 Calcium
 10:10am - 10:30am, Sep 25

10:30am

Break
 10:30am - 11:00am, Sep 25

11:00am

Characterisation of pure and mixed materials

 11:00am - 12:30pm, Sep 25

Session Organizer/Lead Speaker: Laura Castañar Acedo, University of Manchester

Moderator: Mark Dixon, Mestrelab Research

Knowing the structures of molecules is crucial for understanding the world around us and for the development of
new chemical products, drugs and materials. As our knowledge grows about how Nature works, the species we
study increase steadily in complexity, making their analysis more and more difficult. NMR plays a crucial role in
the structural and conformational analysis of molecules, and NMR spectroscopists fight a continuing battle to
extract clear and simple and clear information from challenging systems.

In this session we will present the latest methodological and computational developments for characterization
and structure determination in both pure and mixed materials.

 Speakers

Laura Castañar Acedo DKO Research Fellow, The University of Manchester

Davy Sinnaeve CNRS

Johan Isaksson UiT the Arctic University of Norway

Julian Ilgen Technical University of Darmstadt

4 Subsessions

 New NMR tools for getting the most out of your

spectra
 11:00am - 11:25am, Sep 25

 Measuring and interpreting couplings in challenging systems

 11:25am - 11:50am, Sep 25

 CSSF-CLIP-HSQMBC: The measurement of unresolved heteronuclear couplings

 11:50am - 12:10pm, Sep 25

 PSYCHE-EASY-ROESY goes quantitative: Extraction of 1H-1H distance restraints

 from overcrowded spectral regions
 12:10pm - 12:30pm, Sep 25

12:30pm

Lunch
 12:30pm - 2:00pm, Sep 25

2:00pm

Workshop: All you need to know about anisotropic NMR measurements

 2:00pm - 3:30pm, Sep 25

Information about the three dimensional structure of organic compounds can improve our understanding of their
function. Isotropic NMR parameters as the 3J coupling providing angular information and NOE parameters
providing distance information are very useful and used routinely. Residual dipolar couplings (RDCs) and residual
chemical shift anisotropies (RCSAs) belong to the class of anisotropic NMR parameters. These two classes of
anisotropic NMR parameters provide complementary information. Their use, however, is still not routine.
The steps necessary for a successful use of RDCs and RCSAs in structure determination of organic compounds
involve sample preparation, measurement and data interpretation. These steps and the challenges associated
will be discussed in detail in this workshop also highlighting the opportunities for structure determination.

 Speaker

Christina Thiele Technical University of Darmstadt

3:30pm

Break
 3:30pm - 4:00pm, Sep 25

4:00pm

Advances in computational NMR

 4:00pm - 5:30pm, Sep 25

Session Organizer/Lead Speaker: Armando Navarro-Vázquez, Universidade Federal de Pernambuco

Moderator: Clark Ridge, FDA

Computational prediction and analysis tools are now a very important part in NMR based structural analysis. For
instance, prediction of 13C/1H shifts and/or scalar couplings is being nearly routinely used nowadays in the field
of natural products. However, the complexity of the structural problems still demands more accurate and,
importantly, faster methods especially when conformational freedom is involved.

In this session recent advances in the field will be addressed, including approaches to the fast prediction of
chemical shifts and scalar couplings using DFT or machine learning methods; conformational analysis using
deconvolution strategies or time-averaged restrained molecular dynamics, and advances in the automation of
structure elucidation of natural and synthetic products.

 Speakers

Armando Navarro-Vázquez Professor of Chemistry, Universidade Federal de Pernambuco

 Alexander A. Auer Research Group Leader (Dept. Frank Neese), Max-Planck-Institut für Kohlenforschung

Will Gerrard PhD Student, University of Bristol

Pedro Romero Director, Biological Magnetic Resonance Bank (BMRB), University of Wisconsin-Madison

4 Subsessions

 CASE-3D: Advances and perspectives

 4:00pm - 4:25pm, Sep 25

 DFT and beyond - obtaining accurate NMR data using electronic structure methods
 4:25pm - 4:50pm, Sep 25

 IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of

Nuclei): Fast and accurate NMR Parameter Prediction with Machine Learning
 4:50pm - 5:10pm, Sep 25

 BioMagResBank: Database and Tools for Bioactive Small Molecule NMR

Analysis
 5:10pm - 5:30pm, Sep 25

5:30pm

Meeting Close
 5:30pm - 6:00pm, Sep 25

Thu, Sep 26, 2019

9:00am

NMReDATA Symposium
 9:00am - 4:30pm, Sep 26

This event is not included in SMASH registration

Register here:

https://www.smashnmr.org/index.php?option=com_rsform&view=rsform&formId=34

Details: https://www.eventbrite.com/e/nmredata-symposium-tickets-62143090657

The morning session will include presentations about:

- NMReDATA as a source of NMR spectra assignment data and NMR spectra for the community.
- the software developments by academic and industrial partners
- the potential for the development of new tools to facilitate and improve the reliability of the NMR assignment
process and quality measurement of data.
The afternoon session will focus on technical and organization aspects of the initiative and data format:
- Addition and improvement of the NMReDATA format of NMR Records (3D structures, DFT and literature data,
symmetry, etc.)
- Coordination for the development of visualizers and validator of NMR records

 Speaker
Damien Jeannerat Chemistry Data specialist , University of Geneva

Powered By Whova