NIH Reporter #1ZIADK075104-13

Understanding protein folding, evolution and function via molecular simulation

This award funds research on protein folding and function through molecular simulations, covering cooperativity, co-phase separation, disordered proteins, coarse-grained modeling, salt bridge improvements, coacervation, charge regulation, extracellular matrix modeling, and water dynamics near proteins.

Description

The project addresses various aspects of protein folding, dynamics, and function using molecular simulations, including cooperativity in protein dynamics, sequence dependence of co-phase separation, structure and dynamics of intrinsically disordered proteins, bridging experiment and simulation with coarse-grained models, improving salt bridge treatments in force fields, complex coacervation of charged proteins, charge regulation in disordered proteins, modeling extracellular matrix properties, and dynamics of water near protein surfaces.

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