Premium
Conformational searching methods for small molecules. III. Study of stochastic methods available in SYBYL and MACROMODEL
Author(s) -
Treasurywala A. M.,
Jaeger E. P.,
Peterson M. L.
Publication year - 1996
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(19960715)17:9<1171::aid-jcc10>3.0.co;2-a
Subject(s) - computer science , set (abstract data type) , conformational isomerism , work (physics) , algorithm , theoretical computer science , molecule , programming language , chemistry , thermodynamics , physics , organic chemistry
In a continuing effort to provide the computational community with a reference work comparing all of the available conformer searching methods, we have exposed the standard set of small molecules to two commonly used stochastic searching techniques. Advantages and limitations of these methods are discussed. © 1996 by John Wiley & Sons, Inc.