The Classical Drude oscillator polarizable force field offers an empirical approach to the explicit representation of the induced electronic polarization that is not currently included in fixed charge representation of additive force fields. The Drude polarizable force field includes atomic polarizability on all non-hydrogen atoms, lone pairs and anisotropic polarization in hydrogen bond acceptors and atom-based Thole scale factors while the rest of the functional form is similar to that of CHARMM additive force field. The Drude force field currently extends to proteins, nucleic acids, lipids, carbohydrates and a limited set of drug-like (organic) molecules. To expand the coverage of the Drude General Force Field (DGenFF) beyond functional groups common to biological molecules we have undertaken the systematic optimization of parameters for a wide range of functional groups. Building on the CGenFF atom typing approach we have undertaken the systematic optimization of all aspects of the DGenFF parameters. Development of electrostatic parameters is being performed through generation of a database of partial atomic charges and atomic polarizabilities based on quantum mechanical wave function partitioning and fitting to electrostatic potentials. Optimization of the intramolecular parameters targets quantum mechanical data on geometries, vibrational frequencies and potential energy surfaces supplemented with experimental data when available. Lennard-Jones parameters are generally transferred directly from the biomolecular Drude force field supplemented with QM data on interactions with water and rare gases. Validation of the DGenFF parameters is performed against a range of condensed phase experimental data including pure solvent properties, crystals and aqueous solution properties. Efforts to automate the entire optimization approach for DGenFF will facilitate its extension to the vast number of drug-like molecules allowing for comprehensive application of a fully polarizable empirical force field for computer-aided drug design and the study of physical phenomena in a wide range of chemical systems.

Polarizable general force field for drug-like molecules: Drude general force field (DGenFF)

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.