York Group Research Interests
The focus of our group is to develop and apply new theoretical methods to study biological macromolecules in
solution. Methodological developments in the lab include new quantum mechanical (electronic structure)
methods, in addition to novel molecular simulation techniques and new generation force fields that include
many-body effects. At the interface of these methods are hybrid quantum mechanical/molecular mechanical
(QM/MM) methods for studying detailed chemical reactions of biological macromolecules in solution. The
application focus in the lab is directed towards challenging problems involving ionic biosystems including
metal ion catalysis, phosphate hydrolysis reactions, and protein-nucleotide interactions that are beyond the
scope of conventional empirical force fields.
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