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

Published

Journal Article

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 are within ±0.5 kcal/mol. The new λ-meta dynamics method is general and other variables such as order parameters to describe conformational changes can be easily combined with λ-meta dynamics. This should allow for efficient samplings on high-dimension free energy landscapes.

Full Text

Duke Authors

Cited Authors

  • Wu, P; Hu, X; Yang, W

Published Date

  • September 2011

Published In

Volume / Issue

  • 2 / 17

Start / End Page

  • 2099 - 2103

PubMed ID

  • 23678385

Pubmed Central ID

  • 23678385

Electronic International Standard Serial Number (EISSN)

  • 1948-7185

International Standard Serial Number (ISSN)

  • 1948-7185

Digital Object Identifier (DOI)

  • 10.1021/jz200808x

Language

  • eng