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Tork: Conformational analysis method for molecules and complexes
Author(s) -
Chang ChiaEn,
Gilson Michael K.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10325
Subject(s) - molecule , maxima and minima , dihedral angle , torsion (gastropod) , chemistry , energy minimization , position (finance) , distortion (music) , pairwise comparison , computational chemistry , orientation (vector space) , crystallography , physics , computer science , mathematics , geometry , hydrogen bond , mathematical analysis , artificial intelligence , medicine , amplifier , surgery , organic chemistry , finance , cmos , optoelectronics , economics
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1987–1998, 2003