Combined quantum mechanical–molecular mechanical study of catalysis by the enzyme phospholipase A2: an investigation of the potential energy surface for amide hydrolysis
- 1 January 1991
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 12,p. 2025-2032
- https://doi.org/10.1039/p29910002025
Abstract
A combined ab initio molecular orbital–molecular mechanical computational model has been applied to the investigation of the potential energy surface of catalysis by the enzyme phosphoiipase A2. By the integration of molecular mechanical and quantum mechanical gradients, the model allows the geometry optimisation of a substrate within the environment of the active site. The method has been applied to a comparison of the mechanisms of ester and amide hydrolysis by phospholipase A2. An estimation of the transition state for amide hydrolysis is described.Keywords
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