Project Grant 2208465

Award Date 9/1/22
Completion Date 8/31/25
Dollars Obligated $537K
Federal Grant Program
47.049
Assistance Type
Project Grant
Place of Performance
La Jolla, CA 92093, USA
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The award will fund the development of rigorous scientific theories and powerful computational tools to model biomolecular interactions. Researchers will design advanced numerical methods to simulate drug and protein binding/unbinding kinetics, incorporating molecular interface dynamics, transition pathways, and multi-state Brownian dynamics. This hybrid computational approach aims to provide quantitative insight into molecular thermodynamics and kinetics critical for computer-aided drug design and discovery. Outcomes from this research are expected to advance scientific computing methodology at the interface of dynamics and stochastic modeling, with potential to accelerate drug development processes.

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