A NEW APPROACH TO PROBING CONFORMATIONAL SPACE WITH MOLECULAR MECHANICS - RANDOM INCREMENTAL PULSE SEARCH
A NEW APPROACH TO PROBING CONFORMATIONAL SPACE WITH MOLECULAR MECHANICS - RANDOM INCREMENTAL PULSE SEARCH
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DOI：
10.1021/ja00194a034
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发表时间：
1989-06-07
影响因子：
15
通讯作者：
RABER, DJ
中科院分区：
文献类型：
--
作者：
FERGUSON, DM;RABER, DJ
描述了一种计算方法，允许可靠的搜索不同的分子构象。一个Monte Carlo型例程随机搜索势能面为一个给定的分子，和阿林格的MM2力场用于能量计算和最小化。该方法有两种操作模式：构象搜索（扭转或充满活力的标准）和全球最小的位置。蒙特卡罗类型的例行程序，称为随机增量脉冲搜索（rips），逻辑上耦合随机搜索的好处与分析最小化。通过对一系列环烷烃构象空间的搜索，验证了该方法的有效性。所有的构象家族和最小能量结构在每种情况下都被可靠地定位。
A computational method is described that permits reliable searching for different molecular conformations. A Monte Carlo type routine is employed to randomly search the potential energy surface for a given molecule, and Allinger’s MM2 force field is employed for energy calculations and minimizations. The method has two modes of operation: conformational search (by torsional or energetic criterion) and global minimum location. The Monte Carlo type routine, called random incremental pulse search (rips), logically couples the benefits of random searching with those of analytical minimization. The method has been tested by searchingconformational space for a series of cycloalkanes. All conformational families and minimum-energy structures are reliably locatedin each case.