Simulations of phosphoryl transfer reactions using multi-scale quantum models

Modelling Molecular Structure and Reactivity in Biological Systems  p. 181-192  DOI: 10.1039/9781847555373  Published: 2006-12-01 

Brent A. Gregersen, Timothy J. Giese [ ] , Yun Liu, Evelyn Mayaan, Kwangho Nam, Kevin Range, Darrin M. York [ ]

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Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.