Ontology highlight
ABSTRACT:
SUBMITTER: Martinek V
PROVIDER: S-EPMC2001272 | biostudies-literature | 2007 Feb
REPOSITORIES: biostudies-literature
Martínek Václav V Bren Urban U Goodman Myron F MF Warshel Arieh A Florián Jan J
FEBS letters 20070125 4
Ternary complexes of wild type or mutant form of human DNA polymerase beta (pol beta) bound to DNA and dCTP substrates were studied by molecular dynamics (MD) simulations. The occurrences of contact configurations (CC) of structurally important atom pairs were sampled along the MD trajectories, and converted into free-energy differences, DeltaG(CC). DeltaG(CC) values were correlated with the experimental binding and catalytic free energies for the wild type pol beta and its Arg183Ala, Tyr271Ala, ...[more]