title: Computational enzymology: modelling the mechanisms of biological catalysts.
abstract: Simulations and modelling [e.g. with combined QM/MM (quantum mechanics/molecular mechanics) methods] are increasingly important in investigations of enzyme-catalysed reaction mechanisms. Calculations offer the potential of uniquely detailed, atomic-level insight into the fundamental processes of biological catalysis. Highly accurate methods promise quantitative comparison with experiments, and reliable predictions of mechanisms, revolutionizing enzymology.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K. adrian.mulholland@bristol.ac.uk
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D004798:Enzymes / Q000737:chemistry*; D008958:Models, Molecular; D013379:Substrate Specificity
chemical_list: D004798:Enzymes