SMASH 2024: Previewing the Monday Sessions

Next week, academics, industry suppliers, students, and other researchers in nuclear magnetic resonance (NMR) will gather at the Hotel Champlain Vermont, in Burlington, Vermont, for the SMASH NMR Conference. The main objective of the conference is to advance knowledge of NMR instrumentation and applications, with a focus on small-molecule NMR spectroscopy, and foster collaboration amongst attendees (1).

Burlington Vermont | Image Credit: © Jon - stock.adobe.com

Over the duration of the conference, several oral sessions will be taking place. These talks will highlight the current advancements in NMR, and researchers will be discussing their own work in this space. The oral sessions begin on Monday morning and continue throughout the conference.

The first oral session is on Monday September 16th, and it is titled “NMR Crystallography and the Solid State.” NMR crystallography is an emerging field that combines solid-state NMR, X-ray diffraction, and first-principles computational chemistry to provide atomic-resolution insights into solid-state structures (2). This synergistic approach overcomes the limitations of sparse information content when using these techniques individually. Although X-ray diffraction (XRD) is effective at revealing long-range structural order, NMR spectroscopy offers precise information about local chemical environments and dynamics. By integrating these methods with computational chemistry, researchers can obtain detailed three-dimensional structures that demonstrate the relationships between molecular structure, dynamics, and reactivity (2). This session will explore the foundational principles of NMR crystallography and showcase its applications across various disciplines, including biochemistry, pharmaceutical chemistry, and materials science (2).

The moderator for this session will be Ikenna Ndukwe. The lead speakers will be Leonard Mueller, a Professor of Chemistry at the University of California–Riverside, and Nina Gonnella, a Senior Associate Director at Boehringer Ingelheim Pharmaceuticals Inc. Additional speakers in this session include Hironori Kaji, a professor at Kyoto University, and Jonathan Hau, a scientist at Genentech, Inc. (2).

In this oral session, there will be four talks. The first talk, titled “NMR Crystallography of Small Molecule Inhibitors at Work,” will take place from 9:00 to 9:25 am (2). The second talk is titled “Development of QM/DFT Computational Tools to Accelerate Solution NMR Structure Elucidation and Solid Form Identification,” and it will follow the first talk, taking place from 9:25 to 9:50 am (2). The third talk in this oral session is titled, “Structure Analysis by Solid-State NMR Contributing to Organic Light-Emitting Diodes,” and it will take place from 9:50 to 10:10 am (2). The final talk of the session is titled, “Investigation of the State of Hydration of a Non-Stoichiometric Hydrate in a Low Dose Formulation Using 19F Solid-State NMR.”

The afternoon session is titled, “Calculation and Data Analysis of Isotropic and Anisotropic NMR Parameters,” and it will be moderated by Tim Claridge. This session will feature four talks that will cover the analytical and computational methods that are used to analyze both anisotropic and isotropic NMR parameters in small molecules (2). The speakers for this oral session include Stefan Immel, a Principal Research Scientist at Technical University of Darmstadt; Gianluigi Lauro, an Associate Professor at the University of Salerno; Jochen Junker, a Public Health Specialist at the Oswaldo Cruz Foundation; and Ben Honore, a PhD Researcher at the University of Bristol.

The first talk is titled, “Bayesian Inference Applied to NMR-Based Configurational Assignments of Natural Products by Floating Chirality Distance Geometry Calculations,” and it will take place from 2:00 to 2:25 pm (2). The next talk is titled, “Comparing Predicted and Experimental NMR Data for the Elucidation of the Stereochemical and Structural Features of Organic Compounds,” and it will start at 2:25 and conclude at 2:50 pm (2). Then, the third talk titled, “Sampling the Small Molecule Universe with NMR, WebCocon & ConArch+,” will take place from 2:50 to 3:10 pm. And finally, to round out the session, a talk titled, “The Intelligent Generation of Molecular Structures from Their NMR Spectra,” will take place from 3:10 to 3:30 pm.

References

1. Wetzel, W. An Inside Look at the Upcoming SMASH Conference. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/an-inside-look-at-the-upcoming-smash-conference (accessed 2024-09-10).
2. SMASH – Small Molecule NMR Conference, Program. SMASH NMR Conference. Available at: https://smashnmr.org/program/ (accessed 2024-09-10).