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

J Chem Phys. 2005 Jul 22;123(4):041102. doi: 10.1063/1.1990113.

Abstract

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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Computer Simulation*
  • Models, Chemical*
  • Quantum Theory*