Using Coarse-Grained Simulations to Characterize the Mechanisms of Protein-Protein Association.

ABSTRACT: The formation of functionally versatile protein complexes underlies almost every biological process. The estimation of how fast these complexes can be formed has broad implications for unravelling the mechanism of biomolecular recognition. This kinetic property is traditionally quantified by association rates, which can be measured through various experimental techniques. To complement these time-consuming and labor-intensive approaches, we developed a coarse-grained simulation approach to study the physical processes of protein-protein association. We systematically calibrated our simulation method against a large-scale benchmark set. By combining a physics-based force field with a statistically-derived potential in the simulation, we found that the association rates of more than 80% of p

SUBMITTER: Dhusia K 

PROVIDER: S-EPMC7407674 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature