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In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. ... Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). ... DLM appreciates financial support from the National Institutes of Health (1R01GM108889-01), the National Science Foundation (CHE 1352608). ...doi:10.1021/acs.jcim.8b00180 pmid:30125107 pmcid:PMC6195221 fatcat:g42o3c62szftrilcoiwtfzfogy
Here we present RESP2, a next generation of this approach, where the polarity of the charges is tuned by a parameter, δ, which scales the contributions from gas- and aqueous-phase calculations. ... RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. ... We first compared the accuracy of liquid state properties and hydration free energies (HFE) computed using RESP1 and RESP2 with values of δ ranging from 0 to 1, both in combination with existing LJ and ...doi:10.1038/s42004-020-0291-4 pmid:34136662 pmcid:PMC8204736 fatcat:esgf4vfh7jaenmzxzj673le4ae