Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

<p>Abstract</p> <p>Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis. Calculations using QM/MM methods can now predict barriers for enzyme-catalysed reactions with unprecedented,...

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Bibliographic Details
Main Author: Mulholland Adrian J
Format: Article
Language:English
Published: BMC 2007-07-01
Series:Chemistry Central Journal
Online Access:http://journal.chemistrycentral.com/content/1/1/19
Description
Summary:<p>Abstract</p> <p>Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis. Calculations using QM/MM methods can now predict barriers for enzyme-catalysed reactions with unprecedented, near chemical accuracy, i.e. to within 1 kcal/mol in the best cases. Quantitative predictions from first-principles calculations were only previously possible for very small molecules. At this level, quantitative, reliable predictions can be made about the mechanisms of enzyme-catalysed reactions. This development signals a new era of computational biochemistry.</p>
ISSN:1752-153X