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Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2)
Author(s) -
Costa Maria Cristina Andreazza,
Takahata Yuji
Publication year - 1997
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(19970415)18:5<712::aid-jcc11>3.0.co;2-e
Subject(s) - molecular mechanics , conformational isomerism , maxima and minima , chemistry , molecular dynamics , computational chemistry , molecule , mathematics , organic chemistry , mathematical analysis
Conformational analysis of 20 neolignans was performed to determine the most probable conformer that may fit the receptor. The molecular mechanics method (MM2) was employed to construct conformational maps in both a vacuum and a biological environment. Boltzmann's distribution among several local minima was calculated. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 712–721, 1997