SMASH 2015 Conference Program
Sunday, September 20th
ACD/Labs NMR Software Symposium
Bruker User's Meeting
Mestrelab Research Software Seminar
5:00 PM - 7:00 PM Registration - Grand Hotel Dino
8:00 PM - 9:00 PM Mixer - Grand Hotel Dino
9:15 PM - 11:00 PM Dinner - Grand Hotel Dino
Monday, September 21st
9:00 AM - 9:15 AM Opening Remarks
9:15 AM - 11:00 AM Exploring the Unknown - Molecular Structure Determination
Chair: Tim Claridge, University of Oxford, UK
"In this session we shall look at novel methods or experimental approaches and their application toward the elucidation of complex molecular structures, including the use of isotope labelling schemes. The approaches or techniques presented may suggest alternative routes to help tackle assignment problems or to address challenging molecules."
Dusan Uhrin, University of Edinburgh (UK), "Isotope Filtered nD NMR Spectroscopy for Structure Determination of Molecules in Complex Mixtures"
Damien Jeannerat, University of Geneva (CH), "Elimination of Scalar Interactions in the 13C or 1H Dimensions of 2D Spectra, with Application to 13C-Enriched Products"
Kirk Gustafson, National Cancer Institure (USA), "NMR Characterization of Complex Natural Products: Assigning Novel, Proton-Deficient Alkaloid Scaffolds"
11:00 AM - 11:30 AM Break
11:30 AM - 1:15 PM Spinning in Silico - NMR and Computation
Chair: Michela Ghitti, S. Raffaele Scientific Institute, IT
"This session provides a unique forum for the presentation and discussion of emerging methods at the intersection of experimental NMR and computational approaches. The purpose is to generate new ideas and promote collaborations in order to lead significant scientific advances through next generation integrative methods."
Wilfred F. van Gunsteren, Swiss Federal Institute of Technology, ETH (CH), "Challenges in Bio-Molecular Research: On Comparing Simulated with Experimental Data"
Alexandre M.J.J. Bonvin, Bijvoet Center for Biomolecular Research (NL), "Information-Driven, Fully Flexible HADDOCKing of Protein-Ligand Interactions"
Martin Dračínský, Institute of Organic Chemistry Biochemistry (CZ), "Dynamics in Solids Studied by NMR Crystallography and MD Simulations"
1:15 PM - 2:45 PM Lunch
2:45 PM - 4:30 PM Poster Session
4:30 PM - 5:00 PM Break
5:00 PM - 6:30 PM Workshop 1 (Future of NMR)
Chairs: Craig Butts, Silvia Mari (SMASH Co-chairs 2015) and Brian Marquez (SMASH President)
Discussion on Sustainability and Service Needs for NMR
"We will update colleagues on the state of play following the closure of the Agilent NMR business, including availability of parts, service support (Agilent and 3rd party), software updates, hardware compatibility and upgrade pathways."
Vendor Panel for Future Prospects
"A discussion, including a panel of vendors (all are welcome to participate) will examine over-arching directions for NMR for the next decade, for example: low-field NMR; smaller chip-based spectrometer architectures; open source operating systems; beyond cryogens; in-vivo spectroscopy etc."
7:30 PM - 8:30 PM Shoolery Award - Prize ceremony and Lecture
8:30 PM - 11:00 PM Dinner - Grand Hotel Dino
Tuesday, September 22nd
9:00 AM - 10:45 AM Molecules on the Move - NMR of Reacting Systems
Chair: Christina Thiele, University of Darmstadt, DE
"In this session we will have a look at what happens when studying systems where molecules change during a (series of) experiment(s). The latest developments and applications of NMR in process control and the investigation of reaction mechanisms will be presented."
Mark Zell, Pfizer (US) "Recent Applications of NMR Reaction Monitoring in a Pharmaceutical Development Environment"
Guy Lloyd-Jones, University of Edinburgh (UK) "In situ NMR Interrogation: Probing the Mechanism of Action of Reagents in Synthesis"
Kris Kazimierczuk, Centre for New Technologies (PL), "Dynamic Non-Uniform Sampling"
10:45 AM - 11:15 AM Break
11:15 AM - 1:00 PM Finding a Noodle in an NMR Soup Bowl - Food and Health
Chair: David Chang, Metabolomic Technologies, CAN
"In this session we will look at novel techniques on the analysis of NMR data for food and nutrition applications. As NMR data is rich with information, often it is not about finding one definitive biomarker within a lot of noise, but instead unwinding the mess of data into meaning results. Talks will include discussions on NMR techniques, analysis algorithms, and practical applications."
Tim Rudd, Diamond Light Source Ltd (UK) "Statistical correlation spectroscopy and spectral filtering applied to NMR spectra"
Luca Laghi, Università di Bologna (IT) "Linear models to survive between 64K points and my food science collegues"
Niels de Roo, Unilever (DK), "Rapid Quantification of Polysaccharides in Foods: A Small Molecule Based Chemometric qNMR Approach"
1:00 PM - 2:00 PM Lunch
2:00 PM - 7:00 PM Free time & Vendor Discussions
7:00 PM - 8:30 PM Poster Session 2
Wednesday, September 23rd
8:45 AM - 10:35 AM Medicines in Magnets - Innovative Approaches to Drug Discovery
Chair: Carla Marchioro, R4R, IT
"In this session we will cover innovative contributions of different techniques to the Drug Discovery process. This will include new approaches linking phys-chem methods with original applications of NMR methodologies. Focus will be on successful examples having effective impact to drug discovery progression and success."
Rob Cooke, Heptares (UK) "Biophysical Characterisation of GPCR-Ligand Interactions for Drug Discovery"
Dinu Iuga, University of Warwick (UK) “Applications of High-Field Solid-State NMR to Small Organic Molecules”
Maria Enrica Di Pietro, Universita’ della Calabria (IT) "Anti-inflammatory Drugs by NMR in Ordered Media: Insights into Conformation and Stereochemistry"
Claudio Dalvit, Université de Neuchâtel (CH) "A Comparison of Fluorine Ligand-Based NMR Screening with other Biophysical Techniques: Advantages and Limitations"
10:30 AM - 11:00 AM Break
11:00 AM - 12:30 PM Workshop/Tutorial 2 (concurrent)
Modernizing the Pharmacopeias - NMR tests for drug quality
Chairs: Marco Guerrini and David Keire, Ronzoni Institute (IT), and US Food and Drug Administration (USA)
"For certain complex drugs the high resolution and information content of NMR spectroscopy is a key tool for assuring their quality. However, the application of NMR as a compendia test is rare. In this session we will examine the present use of NMR in the US and EU pharmacopeias and possible future application of NMR methods for drug quality testing. Examples of 1D and 2D approaches will be presented which could be possible additions to the present pharmacopeias."
Chair: Patrick Giraudeau, Université de Nantes (FR)
"This workshop will cover the recent approaches yielding quantitative results from 2D NMR spectra. This will include both acquisition and processing strategies, described in a tutorial fashion with practical examples. A significant part of the workshop will be dedicated to Q&A from the audience."
12:30 PM - 2:00 PM Lunch, Free Time & Vendor Discussions
2:00 PM - 3:45 PM Small but Beautifully Formed - Low Field NMR
Chair: Andrew Coy, Magritek, NZ
"Low-field NMR spectroscopy is in the midst of a remarkable period of methods and hardware innovation enabling NMR spectra to be acquired in new environments such as chemistry labs, production plants, fume hoods and in the field. This session will explore some of the novel low-field NMR applications being developed and the latest ideas and research pushing the technology further forward."
Jeffrey Paulsen, Schlumberger-Doll Research (US) "A Single Chip Multi-dimensional NMR Spectrometer"
Michael Maiwald, BAM Federal Institute for Materials Research and Testing (DE) "Automated Data Evaluation and Modeling of Simultaneous 19F-1H Benchtop NMR Spectra for Online Reaction Monitoring"
Anna Gerdova, Oxford Instruments (UK), "Analysis of Counterfeit Drugs and Dietary Supplements with Low-Field Benchtop NMR Spectroscopy"
3:45 PM - 4:15 PM Break
4:15 PM - 6:00 PM Quo Vadis NMR - Emerging Methods & Exotica
Chair: Stanislav Sykora, Extra Byte, IT
"In this session we are going to explore the perspectives of novel, totally universal NMR probes with no need to be tuned, get a glimpse of systems with spinning magnets, admire microreactors designed to simplify chemical reaction studies, and discuss the ways to use variable-field relaxometry to study motional constraints on small molecules."
Aldrik Velders, Wageningen University (NL), "To tune or not to tune, that's the question: a revolution in NMR sensors!"
Dimitrios Sakellariou, CEA-CNR, Paris (FR), "What's left to spin? Spinning samples, coils and magnets for high-resolution NMR of heterogeneous samples"
Maria Victoria Gomez, University of Castilla-La Mancha (ES), "Microcoils for Inline/Insitu Monitoring"
Rebecca Steele, Stelar (IT), "The Power of Variable Field Relaxometry Applied to Small Molecules"
6:00 PM - 6:15 PM Closing Remarks
The following are independent activities and not part of the SMASH Program (further registration is required).
Reaction Characterisation & Monitoring Workshop/Symposium
Wednesday, September 23rd
8:00 PM Introductory Dinner - Grand Hotel Dino
Thursday, September 24th
Reaction Characterisation & Monitoring Workshop/Symposium (Steve Coombes, Andreas Kaerner)
Co-Chairs: Steve Coombes - AstraZeneca, UK and Andreas Kaerner - Eli Lilly, USA
"We are pleased to be offering a one day supplemental symposium and workshops after SMASH with a focus on the application of analytical techniques for reaction characterization and subsequent monitoring. The day will be broken down into sessions that will consist of one or two oral presentations that lead directly into a workshop with a high level of audience participation. The content will branch out beyond NMR and include techniques like IR, Raman, HPLC, and HPLC/MS. We plan to show strategies for using these techniques, individually and together, to understand reaction mechanisms and if necessary, use the simplest technique for subsequent reaction optimization and monitoring. How these techniques are used is tied to the desired outcome and depends whether the reaction is carried out in early phase Discovery, in Development, or in late phase Manufacturing. For example, in Discovery there may only be the desire to improve reaction yield, whereas Development would also want to understand the reaction sensitivity to condition changes, and Manufacturing would need validated analytical methods and perhaps feedback control. We will discuss the software and hardware needed for each of these scenarios as it exists today and where it should/could go in the future. The day should provide the tools and a practical roadmap for implementing reaction characterization and monitoring in your laboratory. Included will be a mixer on Wednesday evening, morning and afternoon coffee breaks, and lunch."