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ABSTRACT:
SUBMITTER: Duarte Ramos Matos G
PROVIDER: S-EPMC6663494 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Duarte Ramos Matos Guilherme G Calabrò Gaetano G Mobley David L DL
Journal of chemical theory and computation 20190415 5
Molecular simulations begin with an underlying energy model or force field and from this can predict diverse physical properties. However, force fields were often developed with relatively limited data sets, yet accuracy for diverse properties across a broad chemical space is desirable; therefore, tests of such accuracy are particularly important. Here, to this end, we calculated 237 infinite dilution activity coefficients (IDACs), comparing with experimental values from NIST's ThermoML database ...[more]