Revisiting MMPBSA by Adoption of MC-Based Surface Area/Volume, ANI-ML Potentials, and Two-Valued Interior Dielectric Constant

[Image: see text] Here, we report the accuracy improvements of molecular mechanics Poisson–Boltzmann surface area (MMPBSA) calculations by adoption of ANI-ML potentials in replacement of MM terms, the use of solvent-accessible surface area (SASA) and volume (SAV) values from the Monte Carlo sampling...

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Detalles Bibliográficos
Autores principales: Akkus, Ebru, Tayfuroglu, Omer, Yildiz, Muslum, Kocak, Abdulkadir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10226125/
https://www.ncbi.nlm.nih.gov/pubmed/37171911
http://dx.doi.org/10.1021/acs.jpcb.3c00834

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10226125/
https://www.ncbi.nlm.nih.gov/pubmed/37171911
http://dx.doi.org/10.1021/acs.jpcb.3c00834

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