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| Richard Bryce, University of Manchester |
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Richard Bryce is a Lecturer in Biomedicinal Chemistry in the School of Pharmacy and Pharmaceutical Sciences at the University of Manchester. He was appointed in 2000, having read chemistry at St. Andrews University (B.Sc., 1995) and computational chemistry at the University of Manchester (Ph.D., 1998). He was a Robert Lincoln MacNeil scholar at the University of Pennsylvania (1992-93) and was a Ramsay Memorial Fellow at the University of Manchester (1999-2001). He has also pursued research at Pennsylvania State University (1993), The Scripps Research Institute (1994) and Glaxo Wellcome (1997).
His research interests involve the development and application of effective methods for computer-aided drug design. A major focus of his work is in computational carbohydrate chemistry. Modelling of carbohydrates requires integration of molecular simulation techniques with accurate potential energy functions: in this regard, his group has been actively involved in the development of solvent models and hybrid quantum mechanical/molecular mechanical methods. In addition to methods development, he is involved in interdisciplinary biomolecular design projects, recent work including in silico screening to yield novel lead structures for anti-cancer and anti-infective targets. His research has received support, in addition to a Ramsay Memorial Fellowship, from EPSRC, BBSRC, The Royal Society and The Wellcome Trust. He is currently a committee member of the Molecular Graphics and Modelling Society and the Academic Pharmacy Group of the Royal Pharmaceutical Society of Great Britain.
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Towards quantum mechanical force fields for biomolecules
R. A. Bryce, School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester, UK
Computational characterization of flexible and polar molecules poses a challenge to current methodologies for analysis and design. For example, carbohydrates, central to biomolecular recognition, are commonly described via molecular mechanical force fields, which treat condensed phase polarization in an average fashion. Here, we describe our efforts to account for explicit polarizability of saccharides via a reparametrized semi-empirical quantum mechanical approach within the framework of the PM3 model. We reparametrize the PM3 Hamiltonian in a fashion analogous to fitting of a classical force field, basing our strategy on small molecule carbohydrate analogues. We then explore the transferability of the model, which we term a "quantum mechanical force field", by considering anomers and conformers of the monosaccharide, glucose, and QM/MM molecular dynamics simulations of a disaccharide solute in aqueous solution. The modified PM3 Hamiltonian, denoted PM3CARB-1, exhibits improved performance in a number of respects.
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