Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?

ABSTRACT: The folding free energy landscape of the C-terminal beta-hairpin of protein G is explored using the surface-generalized Born (SGB) implicit solvent model, and the results are compared with the landscape from an earlier study with explicit solvent model. The OPLSAA force field is used for the beta-hairpin in both implicit and explicit solvent simulations, and the conformational space sampling is carried out with a highly parallel replica-exchange method. Surprisingly, we find from exhaustive conformation space sampling that the free energy landscape from the implicit solvent model is quite different from that of the explicit solvent model. In the implicit solvent model some nonnative states are heavily overweighted, and more importantly, the lowest free energy state is no longer the native

SUBMITTER: Zhou R 

PROVIDER: S-EPMC130536 | biostudies-literature | 2002 Oct

REPOSITORIES: biostudies-literature