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Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2) (1997)

Costa, Maria Cristina Andreazza ; Takahata, Yuji

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 18 (1997), S. 712-721

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ISSN: 0192-8651

Keywords: molecular mechanics ; neolignans ; conformational analysis ; environment effect ; active conformation ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

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