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The camseq software system in drug design calculations
Author(s) -
Weintraub H. J. R.,
Hopfinger A. J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090720
Subject(s) - maxima and minima , fortran , computer science , software , molecular orbital , completeness (order theory) , electronic structure , computational science , computational chemistry , molecule , chemistry , programming language , mathematics , mathematical analysis , organic chemistry
Abstract A complete conformational analysis programming package, the camseq software system, is described. Written in Fortran, camseq makes reliable conformational analyses on fairly complex molecular systems practical. Highly refined empirical potential energy functions are used in the calculations. Data analysis includes production of conformational isoenergy contour maps, ortep stereoscopic drawings, and tabular information about the local minima, camseq is several orders of magnitude faster than molecular orbital techniques. For completeness, molecular orbital calculations may be automatically performed on the local minima to obtain information on the electronic properties of the molecule.