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ABSTRACT:
SUBMITTER: Luccarelli J
PROVIDER: S-EPMC3029023 | biostudies-literature | 2010 Jan
REPOSITORIES: biostudies-literature
Luccarelli James J Michel Julien J Tirado-Rives Julian J Jorgensen William L WL
Journal of chemical theory and computation 20100101 12
Monte Carlo free energy perturbation (MC/FEP) calculations have been applied to compute the relative binding affinities of 17 congeneric pyridazo-pyrimidinone inhibitors of the protein p38α MAP kinase. Overall correlation with experiment was found to be modest when the complexes were hydrated using a traditional procedure with a stored solvent box. Significant improvements in accuracy were obtained when the MC/FEP calculations were repeated using initial solvent distributions optimized by the wa ...[more]