Ontology highlight
ABSTRACT:
SUBMITTER: Ross GA
PROVIDER: S-EPMC5729546 | biostudies-literature | 2017 Dec
REPOSITORIES: biostudies-literature
Ross Gregory A GA Bruce Macdonald Hannah E HE Cave-Ayland Christopher C Cabedo Martinez Ana I AI Essex Jonathan W JW
Journal of chemical theory and computation 20171128 12
The ability of grand canonical Monte Carlo (GCMC) to create and annihilate molecules in a given region greatly aids the identification of water sites and water binding free energies in protein cavities. However, acceptance rates without the application of biased moves can be low, resulting in large variations in the observed water occupancies. Here, we show that replica-exchange of the chemical potential significantly reduces the variance of the GCMC data. This improvement comes at a negligible ...[more]