Rare Event Dynamics:Ion Transportation Through Protein Channels and Across Membranes, its implication for CADD
Charged methyl guanidine is used as a model ion to study the transmembrane permeation of ions.With a widely applied reaction coordinate, our umbrella sampling discovers a dilemma in obtaining the transition trajectory and the potential of mean force-significant finite-size effect in small systems and serious hysteresis in large systems.This suggests the importance of re-examining the validity of the transition trajectory and the potential of mean force obtained in previous works.In this work, a novel reaction coordinate is designed to acquire a continuous trajectory of the permeation process in a large simulation system.This continuous trajectory demonstrates the presence of a water pore at the saddle state which is not clearly observed in previous works.With the presence of the water pore, the energy barrier is shown to be significantly decreased.
Dong-Qing Wei Yukun Wang Ruo xu Gu Peng Lian
State Key Lab.Of Microbial Metabolism and College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240, China
国内会议
苏州
英文
70-71
2013-10-01（万方平台首次上网日期，不代表论文的发表时间）