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Development of polarizable Gaussian multipole force field for biomolecular simulations based on in-solution electrostatics

Award Number: R01GM162041
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 03/15/2026
PERIOD OF PERFORMANCE END DATE: 02/28/2030

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Development of polarizable Gaussian multipole force field for biomolecular simulations based on in-solution electrostatics - Project Summary Physics-based molecular modeling methods have played important roles in biochemical and biophysical sciences. This investigator has led a team of investigators in the development of Amber polarizable force fields with long-term goals to develop force fields that can reproduce biological structure, dynamics and interactions without sacrificing the computational efficiency necessary to reach biologically relevant temporal and size scales. Furthering the advances, this investigator proposes to develop parameters and simulation methodologies that are part of the foundation of molecular simulation platform to push the “Amber” polarizable force field efforts to the next level. A key focus is to not only develop general, reliable and widely applicable polarizable force fields for proteins, nucleic acids and drug-like molecules, but to validate the force fields via vigorous testing using experimental and high-level quantum mechanical data on a variety of molecular systems and at all stages of the development. This proposal is broad reaching in that successes will have positive impact in broad range of scientific and technological areas. The proposed work is broadly categorized in the following areas: 1) Development of polarizable force fields, including parameterization of charges, permanent dipoles, van der Waals and torsion potentials; 2) Critical validation and refinement of polarizable force field parameters for non-trivial model systems; 3) Development of a continuum solvent method for polarizable force fields for efficient calculations of binding free energies; 4) Develop novel methods for improved modeling of charge transfer and atomic quadrupoles.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2026 ( Subtotal = $341,970 )
2026	2026	UNIVERSITY OF CALIFORNIA, DAVIS	1850 RESEARCH PARK DR STE 300	DAVIS	CA	95618	YOLO	USA	Biomedical Research and Research Training	000	1	3/13/2026	NEW	$341,970
														Subtotal = $341,970

Grand Total All Awards = $341,970

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Development of polarizable Gaussian multipole force field for biomolecular simulations based on in-solution electrostatics

Award Number: R01GM162041

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 03/15/2026

PERIOD OF PERFORMANCE END DATE: 02/28/2030

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