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ABSTRACT:
SUBMITTER: Hudson PS
PROVIDER: S-EPMC6314469 | biostudies-literature | 2018 Dec
REPOSITORIES: biostudies-literature
Journal of chemical theory and computation 20181115 12
The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., "low") not being good approximations of ensembles at the other (e.g., "high"). Numerous strategies have been devised to mitigate this issue. However, the most straightforward approach is to ensure that the "low" level ensemble more closely resembles that of the "high". Ideally, this is done without in ...[more]