Efficient Computation of Free Energy Surfaces of Diels–Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level

For Diels–Alder (DA) reactions in solution, an accurate and converged free energy (FE) surface at ab initio (ai) quantum mechanical/molecular mechanical (QM/MM) level is imperative for the understanding of reaction mechanism. However, this computation is still far too expensive. In a previous work,...

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Detalles Bibliográficos
Autores principales: Li, Pengfei, Liu, Fengjiao, Jia, Xiangyu, Shao, Yihan, Hu, Wenxin, Zheng, Jun, Mei, Ye
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222833/
https://www.ncbi.nlm.nih.gov/pubmed/30274188
http://dx.doi.org/10.3390/molecules23102487

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222833/
https://www.ncbi.nlm.nih.gov/pubmed/30274188
http://dx.doi.org/10.3390/molecules23102487

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