Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：xx63394965

【摘要】

：

　　We proposed and implemented a combined molecular dynamics and coordinate driving(MD/CD)method for automatically searching multi-step reaction pathways of ch

【作者】

：

ManyiYang;JingxiangZou;GuoqiangWang;ShuhuaLi;

【机构】

：

School of Chemistry and Chemical Engineering,Key Laboratory of Mesoscopic Chemistry of Ministry of E

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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　　We proposed and implemented a combined molecular dynamics and coordinate driving(MD/CD)method for automatically searching multi-step reaction pathways of chemical reactions.In this approach,the molecular dynamic(MD)method at the molecular mechanics(MM)or semi-empirical quantum mechanical(QM)level is employed to explore the conformational space of the minimum structures,and the modified coordinate driving(CD)method is used to build reaction pathways for representative conformers.

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