Systematic search for pairwise dependencies of torsion angles
نویسندگان
چکیده
منابع مشابه
Systematic search for pairwise dependencies of torsion angles
Most available tools for conformer generation, like OMEGA [1], ROTATE [2], and MIMUMBA [3], divide the conformational space into quantized degrees of freedom, i.e. torsion angles, which are treated independently. The independence of torsions is however not valid for all fragments [4]. There are pairs of mutually dependent degrees of freedom e.g. two consecutive torsion angles in aryl-X-aryl sys...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-p36