Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field

[Image: see text] Protein–ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)—a multipolar polarizable and physics-based model with all parameter...

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Detalles Bibliográficos
Autores principales: Nawrocki, Grzegorz, Leontyev, Igor, Sakipov, Serzhan, Darkhovskiy, Mikhail, Kurnikov, Igor, Pereyaslavets, Leonid, Kamath, Ganesh, Voronina, Ekaterina, Butin, Oleg, Illarionov, Alexey, Olevanov, Michael, Kostikov, Alexander, Ivahnenko, Ilya, Patel, Dhilon S., Sankaranarayanan, Subramanian K. R. S., Kurnikova, Maria G., Lock, Christopher, Crooks, Gavin E., Levitt, Michael, Kornberg, Roger D., Fain, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753910/
https://www.ncbi.nlm.nih.gov/pubmed/36459593
http://dx.doi.org/10.1021/acs.jctc.2c00930

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753910/
https://www.ncbi.nlm.nih.gov/pubmed/36459593
http://dx.doi.org/10.1021/acs.jctc.2c00930

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