Computational enzymology: modelling the mechanisms of biological catalysts

Biochemical Society Transactions
Adrian J Mulholland

Abstract

Simulations and modelling [e.g. with combined QM/MM (quantum mechanics/molecular mechanics) methods] are increasingly important in investigations of enzyme-catalysed reaction mechanisms. Calculations offer the potential of uniquely detailed, atomic-level insight into the fundamental processes of biological catalysis. Highly accurate methods promise quantitative comparison with experiments, and reliable predictions of mechanisms, revolutionizing enzymology.

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Citations

Jan 24, 2009·Biochemistry·Maite RocaArieh Warshel
Nov 26, 2008·Natural Product Reports·Marc W van der Kamp, Adrian J Mulholland
Sep 11, 2010·Proceedings of the National Academy of Sciences of the United States of America·Maria P FrushichevaArieh Warshel
Jul 10, 2008·Journal of the Royal Society, Interface·Marc W van der KampAdrian J Mulholland
Oct 2, 2008·Journal of the Royal Society, Interface·Adrian J Mulholland
Feb 21, 2009·Biotechnology Journal·Alexandra Vardi-KilshtainArieh Warshel
Apr 17, 2013·Biotechnology Journal·Ryan J MarcheschiJames C Liao
May 13, 2014·Current Opinion in Chemical Biology·Maria P FrushichevaArieh Warshel
Sep 23, 2014·European Journal of Medicinal Chemistry·Giulia PalermoMarco De Vivo
Oct 19, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·N M F S A CerqueiraM J Ramos
Aug 8, 2012·Physical Chemistry Chemical Physics : PCCP·Sérgio Filipe SousaMaria João Ramos
Sep 8, 2009·Journal of Chemical Theory and Computation·J-L FattebertF C Lightstone
Aug 10, 2010·The Journal of Physical Chemistry. B·Marc W van der KampAdrian J Mulholland
Apr 8, 2014·Journal of Chemical Theory and Computation·Werner CrousKevin J Naidoo
Dec 28, 2017·The Journal of Physical Chemistry. B·Mohamed M AboelngaJames W Gauld

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