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The University of Southampton

NMR crystallography: an atomic‐resolution
probe of structure, function, and mechanism for
materials science and structural biology Seminar

2 November 2018
Building 34, Room 3001 University of Southampton SO17 1BJ

For more information regarding this seminar, please email Dr Ilya Kuprov at .

Event details

The group is advancing the characterization of molecular structure and dynamics and exploring new applications of magnetic resonance to chemical physics. While nuclear magnetic resonance (NMR) is the centerpiece of our work, we also make considerable use of ab initio computational theory and an underlying theme of our work is how NMR fits into a larger framework for constructing and quantitatively testing chemically-detailed models of structure and chemical and conformational dynamics. Current research in the Mueller group focuses on the following: (1) NMR crystallography: from organic molecular crystals to enzymatic intermediates; (2) structure and dynamics with solid-state NMR - emphasizing the development of novel experimental and theoretical methods with applications to materials and biological solids; (3) dynamic NMR in solution: new applications to kinetic and thermodynamic studies of DNA and carbohydrates; and (4) theory and pedagogy in NMR.

My Mueller group is developing NMR crystallography – a synergistic combination of solid-state NMR, X-ray diffraction, and first-principles computational chemistry – as an atomic-resolution probe of structure and function across the molecular sciences. I will present two examples from our recent work that highlight its development and application. The first example connects molecular level structural rearrangement with macroscopic response in the photomechanical expansion of molecular crystal nanorods. The second one reveals a chemically rich structure (by which we mean the location of all atoms, including hydrogen) in the active site of the pyridoxal-5’-phosphate –dependent enzyme tryptophan synthase, and how this has fundamentally changed our understanding of the mechanism and reaction specificity.

Speaker information

Prof. Leonard Mueller, University of California, Riverside. Research interests include: physical chemistry, NMR, protein structure and function, computational chemistry

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