CONJUGATE PEAK REFINEMENT - AN ALGORITHM FOR FINDING REACTION PATHS AND ACCURATE TRANSITION-STATES IN SYSTEMS WITH MANY DEGREES OF FREEDOM
CONJUGATE PEAK REFINEMENT - AN ALGORITHM FOR FINDING REACTION PATHS AND ACCURATE TRANSITION-STATES IN SYSTEMS WITH MANY DEGREES OF FREEDOM
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DOI：
10.1016/0009-2614(92)85543-j
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发表时间：
1992-06-26
影响因子：
2.8
通讯作者：
KARPLUS, M
中科院分区：
文献类型：
--
作者：
FISCHER, S;KARPLUS, M
提出了一种确定两个已知构象间多维反应坐标的算法。只需要能量函数及其梯度。所得到的路径遵循绝热能谷，并具有能量最大值，即真正的鞍点，它可以是多个沿着每个路径。该方法适用于研究复杂的异构化反应，包括蛋白质中的变构转变和更一般的大分子构象变化。
An algorithm is presented for determining multi-dimensional reaction coordinates between two known conformers. Only the energy function and its gradient are required. The resulting paths follow the adiabatic energy valleys and have energy maxima that are true saddle points, which can be multiple along each path. The method is suitable for the study of complex isomerization reactions, including allosteric transitions in proteins and more general conformational changes of macromolecules.