Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
Adrian J Mulholland
Centre for Computational Chemistry, University of Bristol, Bristol BS8 1TS, UK
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.
Chemistry Central Journal 2007, 1:19. This is an Open Access article distributed under the terms of the Creative Commons Attribution License.