»ã±¨±êÌâ (Title)£ºImplicit-Solvent Modeling of Dry-Wet Transitions for Hydrophobic Binding/Unbinding£¨ÊèË®½áºÏ/½âÀë¹ý³Ì¸Éʪת±äµÄÒþʽÈܼÁÄ£ÐÍ£©

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»ã±¨¹¦·ò (Time)£º2024Äê11ÔÂ27ÈÕ (ÖÜÈý) 9:30-10:30

»ã±¨µØÖ· (Place)£ºÐ£±¾²¿ GJ303½ÌÊÒ

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Solvent fluctuations play a fundamental role in many water-mediated biological processes of importance. Capillary evaporation and condensation, induced by solvent fluctuations, take place in hydrophobic confinements. Based on a variational implicit solvent model, we combine the level-set method and the string method to study such dry-wet transitions, e.g., transition pathways and energy barriers. The resulting transition rates are then used in a spatially dependent multistate Brownian dynamics simulation and the related Fokker¨CPlanck equation calculations of a ligand¨Creceptor system. We find the hydration transitions to significantly slow down the binding process, in semiquantitative agreement with existing explicit-water simulations, but significantly accelerate the unbinding process. Moreover, our approach allows the characterization of nonequilibrium hydration states of pocket and ligand during the ligand movement, for which we find substantial memory and hysteresis effects for binding vs. unbinding. Our study thus provides a significant step forward toward efficient, physics-based interpretation and predictions of the complex kinetics in realistic ligand¨Creceptor systems.This is a joint work with Dr. R. G. Wei?, L. Cheng, J. Dzubiella, J. A. McCammon, and B. Li.