Efficient generalized Born models for Monte Carlo simulations

J Michel, R D Taylor, J W Essex

Research output: Contribution to journalArticlepeer-review

Abstract

The Generalized Born Surface Area theory (GBSA) has become a popular method to model the solvation of biomolecules. While efficient in the context of molecular dynamics simulations, GBSA calculations do not integrate well with Monte Carlo simulations because of the nonlocal nature of the Generalized Born energy. We present a method by which Monte Carlo Generalized Born simulations can be made seven to eight times faster on a protein-ligand binding free energy calculation with little or no loss of accuracy. The method can be employed in any type of Monte Carlo or Hybrid Monte Carlo-molecular dynamics simulation and should prove useful in numerous applications.

Original languageEnglish
Pages (from-to)732-739
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume2
Issue number3
DOIs
Publication statusPublished - May 2006

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