Ontology highlight
ABSTRACT:
SUBMITTER: Swiderek K
PROVIDER: S-EPMC4605845 | biostudies-literature | 2015 Dec
REPOSITORIES: biostudies-literature
Swiderek Katarzyna K Kohen Amnon A Moliner Vicent V
Physical chemistry chemical physics : PCCP 20151201 46
The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene-dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM molecular dynamics simulations to generate the corresponding free energy surfaces. The use of two different initial X-ray structures has allowed exploring different conformational spaces and the existence of chemical paths with not only different reactivities but also different re ...[more]