NMR crystallography: integrative foundations and applications to materials chemistry and structural biology

NMR crystallography – the integrated application of solid-state NMR, X-ray diffraction, and first-principles computational chemistry – is rapidly developing as an atomic-resolution probe of structure and function across the molecular sciences.  Here, I will discuss critical aspects in the integration of these three techniques, including the need for a priori determination of linear rescaling parameters and rigorous methods of statistical analysis. I will present two recent examples from my group's work that highlight these factors. The first is to photomechanical materials, connecting the molecular-level structural rearrangement to the experimentally-observed macroscopic response. The second is to integrative structural biology, revealing chemically-detailed structure and dynamics in the enzyme active site of tryptophan synthase, and how this has changed our understanding of its mechanism and inhibition.

9:00AM California or 12:00 am Boston or 5:00 PM Paris or 9:30 PM Delhi