Article
Molecular dynamics explorations of active site structure in designed and evolved enzymes.
Accounts of chemical research - 21 Apr 2015
Osuna Sílvia, Jiménez-Osés Gonzalo, Noey Elizabeth L, Houk K N
Abstract excerpt
This Account describes the use of molecular dynamics (MD) simulations to reveal how mutations alter the structure and organization of enzyme active sites. As proposed by Pauling about 70 years ago and elaborated by many others since then, biocatalysis is efficient when functional groups in the active site of an enzyme are in optimal positions for transition state stabilization. Changes in mechanism and covalent...
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