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Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

preprint
revised on 05.03.2019, 18:39 and posted on 05.03.2019, 21:01 by Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

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 datasets, yet accuracy for diverse properties across a broad chemical space is desirable, so tests of such accuracy are particularly important. Here, to this end, we calculate 237 infinite dilution activity coefficients (IDACs), comparing with experimental values from NIST's ThermoML database. We found that calculated IDAC values correlate strongly with experiment (Pearson R of 0.92+/- 0.01), and allow us to identify specific functional groups which appear to present challenges to the force field employed. One potentially valuable aspect of IDACs, as compared to solvation free energies which have been frequently employed as force field tests, is that the same molecules serve both as solutes and solvents in different cases, allowing us to ensure force fields are not overly tuned to one particular environment or solvent.


Funding

NSF CHE 1352608, NIH 1R01GM108889-01

History

Email Address of Submitting Author

dmobley@uci.edu

Institution

University of California, Irvine

Country

United States

ORCID For Submitting Author

0000-0002-1083-5533

Declaration of Conflict of Interest

DLM serves on the scientific advisory board for OpenEye Scientific Software, and is an Open Science Fellow with Silicon Therapeutics.

Version Notes

Revision for resubmission to journal; has clearer and more concise introduction and other restructuring, as well as additional discussion on some points.

Licence

Exports