The additive CHARMM General force field (CGenFF) parameters were developed for drug-like molecules that are compatible with the CHARMM biomolecular force field. The coverage of CGenFF depends on the diversity of model compounds. We have searched database of drug-like compounds to identify chemical motifs that are currently not explicitly covered by CGenFF. Based on this search two series of chemical motifs targeted for the extension of CGenFF are boron containing molecules and amide base containing compounds. Boronic acid has been found to be effective as hepatitis C virus serine protease inhibitor and β-lactamase inhibitor. Similarly, basic amide has shown a tendency to inhibit the maturation HIV-1. Inclusion of these molecules in CGenFF allows computer simulation of these compounds with CHARMM biomolecular force field. To perform this we have employed an easy-to-use graphical user interface, FFparam, and command line interface for optimization of CGenFF for charge and dihedral parameters, which allows rapid optimization of high penalty compounds. A detailed comparison of the QM and MM data for the optimized parameters will be presented along with application of the model in MD simulations.

Extension of CHARMM general force field (CGenFF) parameters to basic amide and boron containing compounds

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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