biochemistry; bioinformatics; bonds (chemical); data mining; dissociation; genetic algorithms; minimisation; molecular biophysics; molecular dynamics method; proteins; reaction kinetics theory; self-adjusting systems; SMD application; automatic unbinding pulling direction variation; crooked dissociation pathway; dissociation pathway search; energy barrier; genetic algorithm; minimum force; protein-ligand complex simulation; protein-ligand unbinding; protein-protein complex simulation; protein-protein unbinding; receptor-ligand complex; receptor-ligand unbinding; self-adaptive SMD method; steered molecular dynamics method; structure-activity relationship; unbinding rupture force minimization; Dynamics; Force; Genetic algorithms; Optimization; Proteins; Sociology; Statistics; dissociation pathway; genetic algorithm; optimization; receptor-ligand; steered molecular dynamics;
机译:通过操纵分子动力学和伞状采样模拟从人类端粒G-四链体上解离配体的分子机理
机译:β-N-乙酰基-d-己糖胺酶抑制剂的解脱途径的计算研究:分子动力学模拟的启示
机译:用于研究蜕皮酮受体的配体解毒的转向分子动力学
机译:基于遗传算法的受体 - 配体解的转向分子动力学方法
机译:经典和从头算分子动力学的新颖理论分析方法和算法。
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机译:从GAPDH和LDH释放NAD的操纵分子动力学模拟
机译:基于Feynman路径质心密度的量子统计力学公式IV。质心分子动力学算法