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Tork: Conformational analysis method for molecules and complexes

✍ Scribed by Chia-En Chang; Michael K. Gilson

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
216 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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

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