Ontology highlight
ABSTRACT:
SUBMITTER: Swiderek K
PROVIDER: S-EPMC5371049 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
Świderek Katarzyna K Arafet Kemel K Kohen Amnon A Moliner Vicent V
Journal of chemical theory and computation 20170222 3
Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of prot ...[more]