Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods

Journal of the Brazilian Chemical Society

Arlan Da Silva Gonçalves²  Tanos C. C. França¹  José D. Figueroa-villar¹  Pedro G. Pascutti² 

[1] ,Universidade Federal do Rio de Janeiro Instituto de Biofísica Carlos Chagas Filho Rio de Janeiro RJ ,Brazil

关键词: acetylcholinesterase;    conformational analysis;    oximes;    neurotoxic agents Introduction;   

DOI  :  10.1590/S0103-50532010000100025

来源: SciELO

【 摘 要 】

In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.

【 授权许可】

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