Abstract
Predictive biophysical models of drug binding and selectivity could accelerate drug discovery. However, a limited understanding of molecular-scale phenomena currently prevents biophysical models from impacting drug design. To assess the quality of the GAFF small molecule forcefield, we have performed nearly 1000 molecular dynamics simulations of liquids containing drug-like atom types. We compare our simulations to an extensive database of physical properties from NIST's Thermodynamics Research Center. We also evaluate GAFF's performance using density measurements of neat liquids and binary mixtures performed on an in-house automation system.
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