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Efficient algorithm for conformational search of macrocyclic molecules

✍ Scribed by Wang, Cheuk-San

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 345 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19970130)18:2<277::aid-jcc12>3.0.co;2-f

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✦ Synopsis

A new algorithm, complementarity, is developed for conformational search of macrocyclic molecules. The algorithm scans a large number of candidate conformations and energy-minimizes only the promising ones. These candidates can be generated by two operators that construct new conformations from known minima. The candidates have similar bonded-interaction energy as the known minima and possibly lower nonbonded interaction energy. This algorithm is 9 to 11 times faster than the existing methods when tested on two large rings, cycloheptadecane and rifamycin SV.

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