λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy.

ABSTRACT: We present a new approach to combine λ dynamics with meta-dynamics (named λ-meta dynamics) to compute free energy surface with respect to λ. Particularly, the λ-meta dynamics method extends meta-dynamics to a single virtual variable λ, i.e., the coupling parameter between solute and solvent, to compute absolute solvation free energy as an exemplary application. We demonstrate that λ-meta dynamics simulations can recover the accurate potential of mean force surface with respect to λ compared to the benchmark results from traditional λ-dynamics with umbrella sampling. The solvation free energy results for five small organic molecules from λ-meta dynamics simulations using the same filling scheme show that the statistical errors a

SUBMITTER: Wu P 

PROVIDER: S-EPMC3652470 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature