Ontology highlight
ABSTRACT:
SUBMITTER: Zheng D
PROVIDER: S-EPMC8679650 | biostudies-literature | 2021 Nov
REPOSITORIES: biostudies-literature
ACS physical chemistry Au 20210721 1
The potential energy surfaces at the B3LYP-D3(BJ) level for eight solutes in dilute aqueous solutions were mapped into simple pairwise additive force field expressions using the adaptive force matching (AFM) method. The quality of the fits was validated by computing the hydration free energy (HFE), enthalpy of hydration, and diffusion constant for each solute. By force matching B3LYP-D3(BJ), the predictions from the models agree with the closest experimental HFE and enthalpy of hydration within ...[more]