Tork: Conformational analysis method for molecules and complexes
Tork: Conformational analysis method for molecules and complexes
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DOI：
10.1002/jcc.10325
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发表时间：
2003-12-01
影响因子：
3
通讯作者：
Gilson, MK
中科院分区：
文献类型：
--
作者：
Chang, CE;Gilson, MK
提出了一种有机分子和双分子复合物的构象搜索方法。了该方法Tork使用键角扭转坐标中的正常模式分析，并专注于扭转坐标的关键子集，以确定导致初始构象达到新能量最小值的自然分子运动。新的构象产生通过扭曲沿着这些模式和它们的成对组合，其次是能量最小化。对于复合物，特殊的处理是给予六个坐标，指定一个分子相对于另一个分子的位置和方向。这里描述的测试表明，Tork是高效的循环，非循环。和混合的单分子，以及用于主体-客体复合物。(C)2003 Wiley Periodicals，Inc.
A conformational search method for organic molecules and bimolecular complexes is presented. The method. termed Tork, uses normal-mode analysis in bond-angle-torsion coordinates and focuses on a key subset of torsional coordinates to identify natural molecular motions that lead the initial conformation to new energy minima. New conformations are generated via distortion along these modes and their pairwise combinations, followed by energy minimization. For complexes, special treatment is accorded to the six coordinates that specify the position and orientation of one molecule relative to the other. Tests described here show that Tork is highly efficient for cyclic, acyclic. and mixed single molecules, as well as for host-guest complexes. (C) 2003 Wiley Periodicals, Inc.