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.
Mulholland
Adrian J
AJ
Centre for Computational Chemistry, University of Bristol, Bristol, UK. Adrian.Mulholland@bristol.ac.uk