Accurate Binding Free Energy Method from End-State MD Simulations

[Image: see text] Herein, we introduce a new strategy to estimate binding free energies using end-state molecular dynamics simulation trajectories. The method is adopted from linear interaction energy (LIE) and ANI-2x neural network potentials (machine learning) for the atomic simulation environment...

Descripción completa

Detalles Bibliográficos
Autores principales: Akkus, Ebru, Tayfuroglu, Omer, Yildiz, Muslum, Kocak, Abdulkadir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9472276/
https://www.ncbi.nlm.nih.gov/pubmed/35972783
http://dx.doi.org/10.1021/acs.jcim.2c00601

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9472276/
https://www.ncbi.nlm.nih.gov/pubmed/35972783
http://dx.doi.org/10.1021/acs.jcim.2c00601

Ejemplares similares