A steered molecular dynamics method with adaptive direction adjustments
In this paper, a new steered molecular dynamics (SMD) method with adjusting pulling direction is proposed to search an optimum trajectory of ligand dissociation. A multiobjective model and a searching technique based on information entropy with multipopulation are developed to optimize the pulling direction. The improved method has been used to dissociate the substrate-bound complex structure of cytochrome P450 3A4-metyrapone. A more favorable dissociation pathway can be gained. The results show that the new pathway obtained by the proposed method has less dissociation time, smaller rupture force and lower energy barrier than that by the conventional SMD.
Kun Yang Xinli Liu Xicheng Wang Hualiang Jiang
Department of Engineering Mechanics, State Key Laboratory of Structural Analysis for Industrial Equi Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Mater
国际会议
武汉
英文
683-687
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）