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Chapter 1

Quantum Mechanical/Molecular Mechanical Approaches in Drug Design

Quantum mechanical/molecular mechanical (QM/MM) methodology has seen significant growth over the last couple of decades such that it is now considered as an established methodology within the the theoretical chemist's toolbox. The usefuleness of QM/MM methods in understanding mechanistic phenomena within the realm of enzymology is well represented in the literature. However, the application of this powerful method to other biologically relevant problems is less well explored. In particular this review focuses on the application of QM/MM methods to the established field of computational drug design. An initial discussion on the different approaches to using QM/MM methods within drug discovery is followed by an outline of the methodological aspects. Finally some key applications of QM/MM methods in the field of structure based drug design illuminate the important role that these methods play in both providing detailed information about binding interactions and the development of more accurate scoring protocols.

Print publication date: 18 Jan 2012
Copyright year: 2012
Print ISBN: 978-1-84973-167-6
PDF eISBN: 978-1-84973-340-3
From the book series:
Drug Discovery