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A new procedure for exact ring closure
Author(s) -
Di Benedetto M. D.,
Lucibello P.,
SangiovanniVincentelli A. L.,
Yamaguchi K.
Publication year - 2000
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 - 10.1002/1096-987x(20000730)21:10<870::aid-jcc5>3.0.co;2-k
Subject(s) - closure (psychology) , ring (chemistry) , conformational isomerism , algorithm , computer science , mathematics , computational chemistry , chemistry , physics , quantum mechanics , economics , molecule , organic chemistry , market economy
An algorithm is presented that very efficiently generates all feasible values for the six torsions constrained by the condition of ring closure. Furthermore, the algorithm is straightforward to implement, thus providing an alternative to the more common and less efficient conformational search technique of breaking the ring and rejecting trial conformers with an unacceptable length for the broken bond. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 870–881, 2000