期刊论文详细信息
| Journal of the Brazilian Chemical Society | |
| Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods | |
| França, Tanos C. C.1 Instituto Militar de Engenharia, Rio de Janeiro, Brazil1 Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil1 Figueroa-Villar, José D.1 Gonçalves, Arlan da Silva1 Pascutti, Pedro G.1 | |
| 关键词: acetylcholinesterase; conformational analysis; oximes; neurotoxic agents Introduction; | |
| DOI : 10.1590/S0103-50532010000100025 | |
| 学科分类：化学（综合） | |
| 来源: SciELO | |
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【 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】
Unknown
【 预 览 】
| Files | Size | Format | View |
|---|---|---|---|
| RO201912050580834ZK.pdf | 770KB |  download |
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