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Conformational analysis of synthetic neolignans active against leishmaniasis,using the molecular mechanics method (MM2) |
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| Authors: | Maria Cristina Andreazza Costa Yuji Takahata |
| Abstract: | 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 |
| Keywords: | molecular mechanics neolignans conformational analysis environment effect active conformation |