Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

We present a computational study on the enantioselectivity of organocatalytic proline-catalyzed aldol reactions between aldehydes in dimethylformamide (DMF). To explore the free energy surface of the reaction, we apply two-dimensional metadynamics on top of ab initio molecular dynamics (AIMD) simula...

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Detalles Bibliográficos
Autores principales: Weiß, Moritz, Brehm, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764805/
https://www.ncbi.nlm.nih.gov/pubmed/33322424
http://dx.doi.org/10.3390/molecules25245861

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764805/
https://www.ncbi.nlm.nih.gov/pubmed/33322424
http://dx.doi.org/10.3390/molecules25245861

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