期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 16, 页码 1987-1998出版社
WILEY
DOI: 10.1002/jcc.10325
关键词
host-guest; conformational search; normal mode; internal coordinates; cartesian
资金
- NIGMS NIH HHS [R01 GM061300, GM61300] Funding Source: Medline
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.
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