Journal
CHEMISTRY CENTRAL JOURNAL
Volume 1, Issue -, Pages -Publisher
BIOMED CENTRAL LTD
DOI: 10.1186/1752-153X-1-19
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Funding
- EPSRC
- BBSRC
- IBM High Performance Computing Life Sciences Outreach Programme
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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.
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