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Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

[Image: see text] Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport processes in various environments. However, due to the high computational cost of such methods, achieving sufficie...

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Detalles Bibliográficos
Autores principales: Li, Chenghan, Voth, Gregory A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444337/
https://www.ncbi.nlm.nih.gov/pubmed/34468142
http://dx.doi.org/10.1021/acs.jctc.1c00609