Studying the affinity and kinetics of molecular association with molecular-dynamics simulation
Studying the affinity and kinetics of molecular association with molecular-dynamics simulation
复制标题
通过分子动力学模拟研究分子缔合的亲和力和动力学
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
J. McCammon
中科院分区：
文献类型：
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作者：
Yingkai Zhang;J. McCammon
给定由数百个缔合和解离事件组成的长分子动力学轨迹，提出了计算亲和力和解离速率常数的理论公式。推导基于相关复合体的生存函数，并强调最近邻分布函数。通过模拟水中的甲烷缔合，证明了这种强力方法的适用性。
Given a long molecular dynamics trajectory which consists of hundreds of association and dissociation events, the theoretical formulas to calculate the affinity and dissociation rate constant are presented. The derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The applicability of this brute-force approach is demonstrated by the simulation of methane association in water.