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Direct search methods for the molecular conformation problem
Author(s) -
Meza J. C.,
Martinez M. L.
Publication year - 1994
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/jcc.540150606
Subject(s) - simulated annealing , computer science , genetic algorithm , molecule , mathematical optimization , algorithm , theoretical computer science , chemistry , mathematics , machine learning , organic chemistry
An important area of research in computational biochemistry is the design of molecules for specific applications. The design of these molecules, which depends on the accurate determination of their three‐dimensional structure, can be formulated as a global optimization problem. In this article, we present results from the application of a new conformation searching method based on direct search methods. We compare these results to some earlier results using genetic algorithms and simulated annealing. © 1994 by John Wiley & Sons, Inc.