Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.

Journal Article (Journal Article)

We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results.

Full Text

Duke Authors

Cited Authors

  • Hu, H; Yang, W

Published Date

  • July 2005

Published In

Volume / Issue

  • 123 / 4

Start / End Page

  • 041102 -

PubMed ID

  • 16095339

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1990113


  • eng