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SMASH 2017 Preliminary Conference Program

Sunday, September 17th

09:00 - 16:00 Vendor user meetings (full details will be made available by vendors in due course)

17:00 - 18:00 Registration - Grand Hotel Dino

18:00 - 20:00 Mixer - Grand Hotel Dino

20:00 - 22:00 Dinner - Grand Hotel Dino

Monday, September 18th

09:00 - 09:15 Welcome, announcements and opening remarks

09:15 - 10:50 I still haven't found what I'm looking for - New approaches to structure elucidation

Chair: Peter Howe, Syngenta

"The principal current approach to elucidating structures by NMR relies on 1) through-bond connectivities deduced from proton-carbon HMBC and HSQC spectra and proton-proton COSY and TOCSY spectra 2) likely covalent bonding deduced from proton and carbon chemical shifts.  These may be supplemented with information from other nuclei, including 19F and 15N. Although extremely powerful, this approach faces difficulties in molecules that contain few protons or fused ring structures because chemical shifts and J-couplings both give ambiguous information.  Therefore, the scientific literature still regularly features structural reassignments based on data from total synthesis or X-ray crystallography. This session will consider new experimental and computational approaches to address the current weaknesses of structure elucidation.  Possible approaches include: quantitative interpretation of proton-carbon and proton-proton J-couplings; use of the Nuclear Overhauser Effect or dipolar couplings;  carbon-carbon correlation methods;  improved methods of ranking proposed structures; and combination of NMR with other methods such as MS and HPLC."

Josep Sauri, Merck, USA: "Complex Structural Problems and Unconventional NMR Methods to Solve Them."

Teo Parella, UAB, Spain: "New NMR methods to improve the measurement of one-bond proton-carbon coupling constants."

10:50 - 11:30 Break

11:30 - 12:30 Workshop 1: Pure and simple - Understanding Pure shift NMR methodology

Chair: Laura Castañar-Acedo, The University of Manchester

"Currently, pure shift NMR is an area of high interest. The aim of this workshop is to cover the practical aspects of these experiments. First, we will briefly describe the different methods available, their implementation in conventional 1D and multidimensional NMR experiments, and we will show several practical applications reported in recent years. The main part of the workshop will then deal with the practical features of pure shift experiments, such as optimal acquisition parameters and post-processing. No NMR experiment is perfect, and pure shift experiments are no exception. Some of the problems/limitations, such as sensitivity and spectral quality, will therefore also be discussed, as well as the techniques available for their removal/reduction. Finally, we will have an open question and answer session about all of the aspects covered, and about the challenges and possible next steps in the amazing adventure of the development and application of pure shift NMR experiments."

12:30 - 14:00 Lunch

14:00 - 15:35 All Shook Up - Metabolites and multi-component samples

Chair: Carla Marchioro, Research 4 Rent (R4R)

"Analytical methodologies and insights for analyses of multi-component samples will be discussed with emphasis on spectroscopic techniques. Chemical and biological mixtures will be covered ranging from identification of metabolites and food components to chemical reactions understanding."

Julien Wist, Chemistry Department, Universidad del Valle, Cali, Colombia: "Mutual diffusion and cheminformatics to help demystifying complex mixtures."

Jean-Marc Nuzillard, Institut de Chimie Moléculaire de Raims, CNRS UMR 7312, Reims, France: "Complementary approaches to mixture analysis"

15:35 - 16:00 Break

16:00 - 17:00 Workshop 2: Got to get you into my life - A guide to Solid-state NMR for solution state spectroscopists

Chair: Peter Gierth, Bruker

"Solid state NMR is a tool with a large range of applications to small molecules, including providing spectra of insoluble compounds, polymorphism studies, analysis of solid mixtures, investigation of protonation states. Historically solid-state NMR has been seen as an exotic technique, requiring large amounts of specialised hardware and considerable operator experience, limiting its wider use. In recent years the improvements of general NMR hardware have allowed sophisticated solid state NMR experiments on standard instruments with simple addition of a probe and pneumatic spinning unit, and this combined with an increasing array of relevant experimental techniques has increased interest in solid-state NMR among the general NMR community. This workshop will cover hardware requirements, some basic experimental procedures, and examples of applications of classical and recently developed techniques to small molecule problems."

17:00 - 17:30 Free time

17:30 - 18:30 Shoolery Award Lecture

18:30 - 20:00 Poster session I - Even Better than the Real Thing. Presenters of EVEN numbered posters should be available at their poster during this time. (Open bar and mixer)

20:00 - 22:00 Dinner

Tuesday, September 19th

09:00 - 10:35 Let’s Dance - Reaction monitoring and kinetics

Chair: Guy Lloyd Jones, The University of Edinburgh

"The session will cover the study of the mechanisms of organic and inorganic reactions and processes using in situ NMR techniques. The reacting systems investigated will demand the use of high and medium field NMR spectrometers for the analysis of reaction kinetics, the identification of reactive intermediates, and the quantitation of physical and thermodynamic reaction parameters. Also covered will be the development of new devices and tools for in situ reaction monitoring, both in flow and in static regimes, and methodologies for the efficient processing and analysis of the resultant high-density data. The session, which will cover the state of the art in a burgeoning field, will be of great interest to industry and academia." 

Ulrich Hintermeir, University of Bath, UK: "Catch Me If You Can - Watching Homogeneous Catalysis with Real-time High Resolution FlowNMR." 

Erik von Harbou, University of Kaiserslautern, Germany: "Quantitative NMR spectrsocopic study of highly dilute key components in complex reactive mixtures: Aqueous amine solutions loaded with CO2." 

10:35 - 11:00 Break

11:00 - 12:35 We will rock you - Solid-state NMR applications

Chair: Steven Brown, The University of Warwick

"The last ten to twenty years have seen rapid advances in solid-state NMR research, in both hardware, especially ever faster magic-angle spinning (MAS), and pulse sequence development. Notably, while 13C cross-polarisation (CP) MAS is still a workhorse experiment, high-resolution two-dimensional homo- and heteronuclear 1H solid-state NMR spectra can be routinely obtained. Different pulse sequences utilise J and dipolar couplings to probe through-bond connectivities and through-space proximities. In the NMR crystallography approach, solid-state NMR experiment is combined with calculation of NMR parameters, usually with the density-functional theory (DFT) based GIPAW method for periodic solids. Applications to small molecules include organometallics, pharmaceuticals and supramolecular chemistry."

Ann-Christin Poeppler, Universität Würzburg, Germany: "No Heavy Metal - NMR Crystallography of metal salts and organometallic compounds."

Pierre Thureau, Marseille, France: "Investigating atom connectivities and molecular structure of powdered organic solids at natural isotopic abundance."

12:35 - 18:00 Lunch followed by free afternoon

17:00 - 18:00 Round table discussion on NMR data reporting (not a formal SMASH program event)

18:00 - 19:30 Poster session 2 - Against All Odds. Presenters of ODD numbered posters should be available at their poster during this time. (Open bar and light buffet menu of starters)

Wednesday, September 20th

09:00 - 10:35 Should I stay or should I go?- Non-covalent interactions and complexes

Chair: Elisabetta Chiarparin, AstraZeneca

"Small-molecule drug discovery is focused on occupancy of a protein binding site that directly affects protein function. This session will focus on versatile ligand based NMR methods to derive structures of free and bound ligands as well as their binding affinity and kinetics to aid lead generation and structure based drug optimisation."

Ben Davis, Vernalis, UK: "Fragment evolution without routine crystallography."

Julien Orts, ETH, Switzerland: "NMR2 for fast 3D structure determination of protein-ligand binding site without protein resonance assignment."

10:35 - 11:00 Break

11:00 - 12:35 It’s not unusual - Multinuclear and inorganic methods

Chair: Michael John, Georg-August Universität Göttingen

"This session will focus on applications of NMR to small molecules outside the usual scope of H/C/N/F/P methods. It will cover both solution and solid-state NMR experimental results as well as quantum chemical calculations of NMR parameters. The objects of investigation are organometallic and inorganic systems, potentially including paramagnetic metals or quadrupolar nuclei. The session is intended to make this exciting and expanding field of research more familiar to the NMR community."

Markus Enders, University of Heidelberg, Germany: "NMR Analysis of Small Paramagnetic Metal Complexes with Large Hyperfine Shifts."

Pierre Florian, CEMHTI-CNRS Orleans, France: "Elucidation of the Topological and Chemical Order in Materials by Multi-Nuclear Solid-State NMR."

12:35 - 14:00 Lunch

14:00 - 15:00 Workshop 3: We can work it out- Calculation of structures and NMR parameters

Chair: Giuseppe Bifulco, Università di Salerno

"The recent progress in the fields of NMR and of quantum chemistry has contributed to a great acceleration in the structural determination of complex organic molecules. Recently, the substantial potential offered even from the common personal computer has made possible the use of DFT methods in the optimization of the geometries and calculation of the properties of medium and high molecular weight compounds. For this reason the world of quantum chemical NMR parameter calculation has attracted the interest not only of the theoretical chemists, but also of the experimental NMR spectroscopists. In this workshop the structural study of organic compounds by means of an integrated DFT-NMR approach will be described. In particular, both theoretical and practical aspects of NMR parameter calculation by quantum mechanical methods will be discussed, with special regard toward the modern protocols involved in the structural and stereochemical assignment of natural and synthetic organic compounds. Questions regarding problems/limitations/future directions are encouraged during the workshop."

15:00 - 15:30 Break

15:30 - 17:05 Go your own way- Past SMASH hot topics revisited

Chair: Christina Thiele, Technische Universität Darmstadt

"Surprise, surprise ! This session will cover topics that were discussed in detail in previous SMASH meetings, but which did not make it onto the programme now for some time. Topics such as wide-band pulses and techniques for small scale samples are examples of what will be covered  in this wide ranging session. We encourage those of you whose research might be in scope of this session to submit an abstract for a talk or poster!"

Burkhard Luy, Karlsruhe Insitut für Technologie, Germany: "Broadband Pulses Revisited."

Aldrik Velders, Wageningen University, Netherlands: "Small Microcoils Are Still Hot."

17:05 - 17:15 Closing Remarks