Recent progress in general force fields of small molecules

Recent advances in computational hardware and free energy algorithms enable a broader application of molecular simulation of binding interactions between receptors and smallmolecule ligands. The underlying molecular mechanics force fields (FFs) for small molecules have also achieved advancements in accuracy, user-friendliness, and speed during the past several years (2018-2020). Besides the expansion of chemical space coverage of ligand-like molecules among major popular classical additive FFs and polarizable FFs, new charge models have been proposed for better accuracy and transferability, new chemical perception of avoiding predefined atom types have been applied, and new automated parameterization toolkits, including machine learning approaches, have been developed for users' convenience.

Automated summary

Advancements in computational hardware and free energy algorithms have allowed for broader application of molecular simulation in the study of binding interactions between receptors and small molecule ligands. Molecular mechanics force fields for small molecules have also improved in terms of accuracy, user-friendliness, and speed. New charge models, chemical perception techniques, and automated parameterization toolkits have been developed for improved accuracy and user convenience.