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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 - 10:45 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"

10:45 AM - 11:15 AM Break

11:15 AM - 12:45 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 flexible modelling of protein-ligand complexes"

12:45 PM - 2:45 PM Lunch

2:45 PM - 4:30 PM Poster Session

4:30 PM - 5:00 PM Break

5:00 PM - 6:45 PM Workshop 1 (Future of NMR)

8:30 PM - 11:00 PM Dinner - Grand Hotel Dino

Tuesday, September 22nd

9:00 AM - 10:30 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 (UK) "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"

10:30 AM - 11:00 AM Break

11:00 AM - 12:30 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"

12:30 PM - 1:30 PM Lunch

1:30 PM - 7:00 PM Free time & Vendor Discussions

7:00 PM - 8:30 PM Poster Session 2

Wednesday, September 23rd

9:00 AM - 10:30 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"

10:30 AM - 11:00 AM Break

11:00 AM - 12:30 PM Workshop/Tutorial 2 (FDA/Pharmacopeia + 2D qNMR, concurrent)

12:30 PM - 2:30 PM Lunch, Free Time & Vendor Discussions

2:30 PM - 4:00 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 (USA)   "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"

4:00 PM - 4:30 PM Break

4:30 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"

6:00 PM - 6:15 PM Closing Remarks

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The following are independent activities and not part of the SMASH Program (a further registration is required).

Reaction Characterisation & Monitoring Workshop/Symposium

Wednesday, September 23rd

7:00 PM Introductory Dinner - Grand Hotel Dino

Thursday, September 24th

Reaction Characterisation & Monitoring Workshop/Symposium (Steve Coombes, Andreas Kaerner)