Federal Grant Award Summary

The University of California, Davis received a $341,970 Project Grant from the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859), with an award date of March 15, 2026 and completion date of February 28, 2030. The grant supports the development of polarizable Gaussian multipole force fields for biomolecular simulations, focusing on physics-based molecular modeling methods to advance computational capabilities in biochemical and biophysical research. The project deliverables include: (1) development of polarizable force field parameters for proteins, nucleic acids, and drug-like molecules, including parameterization of charges, permanent dipoles, van der Waals, and torsion potentials; (2) validation and refinement of force field parameters through rigorous testing against experimental and quantum mechanical data; (3) creation of a continuum solvent method for efficient binding free energy calculations; and (4) novel methodological advances for improved modeling of charge transfer and atomic quadrupoles.

This research builds upon the investigator's prior work with AMBER polarizable force fields and aims to enhance molecular simulation platforms for biological structure, dynamics, and interactions while maintaining computational efficiency necessary for biologically relevant temporal and spatial scales. The work will have broad applications across biochemical, biophysical, and biotechnological domains, advancing fundamental molecular simulation capabilities that support drug discovery, protein engineering, and other biomolecular research applications.