Reaction coordinates of biomolecular isomerization
Reaction coordinates of biomolecular isomerization
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DOI：
10.1073/pnas.100127697
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发表时间：
2000-05-23
影响因子：
11.1
通讯作者：
Chandler, D
中科院分区：
文献类型：
--
作者：
Bolhuis, PG;Dellago, C;Chandler, D
过渡路径采样已被应用于丙氨酸二肽在真空和水溶液中的分子动力学。分析表明，更多的自由度比传统的二面角，φ和psi，是必要的，以描述该分子的异构化反应坐标。在真空中，额外的二面角被确定为重要的。在解决方案中，溶剂变量被证明发挥了重要作用，这种作用似乎是更具体的比可以捕获的摩擦模型。较大分子的影响进行了讨论。
Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, phi and psi, are necessary to describe the reaction coordinates for isomerization of this molecule. In vacuum, an additional dihedral angle is identified as significant. In solution, solvent variables are shown to play a significant role, and this role appears to be more specific than can be captured by friction models. Implications for larger molecules are discussed.