Ontology highlight
ABSTRACT:
SUBMITTER: Oostenbrink C
PROVIDER: S-EPMC1100734 | biostudies-literature | 2005 May
REPOSITORIES: biostudies-literature
Oostenbrink Chris C van Gunsteren Wilfred F WF
Proceedings of the National Academy of Sciences of the United States of America 20050314 19
The one-step perturbation approach is an efficient means to calculate many relative free energies from a common reference compound. Combining lessons learned in previous studies, an application of the method is presented that allows for the calculation of relative binding free energies for structurally rather diverse compounds from only a few simulations. Based on the well known statistical-mechanical perturbation formula, the results do not require any empirical parameters, or training sets, on ...[more]