Premium
Efficient algorithm for conformational search of macrocyclic molecules
Author(s) -
Wang CheukSan
Publication year - 1997
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/(sici)1096-987x(19970130)18:2<277::aid-jcc12>3.0.co;2-f
Subject(s) - maxima and minima , complementarity (molecular biology) , algorithm , molecule , energy (signal processing) , construct (python library) , molecular conformation , computer science , chemistry , computational chemistry , mathematics , physics , quantum mechanics , mathematical analysis , genetics , organic chemistry , biology , programming language
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. © 1997 by John Wiley & Sons, Inc.