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

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemistry Central Journal Springer Journals

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

Chemistry Central Journal , Volume 1 (1) – Jul 5, 2007

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Publisher
Springer Journals
Copyright
Copyright © 2007 by Mulholland
Subject
Chemistry; Chemistry/Food Science, general
eISSN
1752-153X
DOI
10.1186/1752-153X-1-19
pmid
17880750
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Chemistry Central JournalSpringer Journals

Published: Jul 5, 2007

References