Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method

[Image: see text] Umbrella sampling molecular dynamics simulations are widely used to enhance sampling along the reaction coordinates of chemical reactions. The effect of the artificial bias can be removed using methods such as the dynamic weighted histogram analysis method (DHAM), which in addition...

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Detalles Bibliográficos
Autores principales: Koczor-Benda, Zsuzsanna, Mateeva, Teodora, Rosta, Edina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641885/
https://www.ncbi.nlm.nih.gov/pubmed/37903301
http://dx.doi.org/10.1021/acs.jpclett.3c02624

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641885/
https://www.ncbi.nlm.nih.gov/pubmed/37903301
http://dx.doi.org/10.1021/acs.jpclett.3c02624

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