Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are sets of parameters and functions which return the potential energy of a chemical system. Force fields are widely used, but their inadequacies are often thought to contribute to systematic errors in molecular simulations. Furthermore, different force fields tend to give varying results on the same systems with the same simulation settings. We aim to pinpoint the source of these differences by identifying molecular features that are inconsistently parameterized. Here, we present a pipeline for comparing molecules minimized with a variety of force fields. We apply this pipeline to the DrugBank and eMolecules databases to create a set of small molecules with parameter inconsistencies. We then identify functional groups and structural elements commonly represented in this set. This project is a part of the Open Force Field Initiative and the molecules we identify with this pipeline will be used in the automated parameterization of new force fields.

Improving force fields by identifying and characterizing small molecules with parameter inconsistencies

2019 Fall National Meeting

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