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SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

[Image: see text] We present SEEKR2 (simulation-enabled estimation of kinetic rates version 2)—the latest iteration in the family of SEEKR programs for using multiscale simulation methods to computationally estimate the kinetics and thermodynamics of molecular processes, in particular, ligand-recept...

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Detalles Bibliográficos
Autores principales: Votapka, Lane W., Stokely, Andrew M., Ojha, Anupam A., Amaro, Rommie E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9277580/
https://www.ncbi.nlm.nih.gov/pubmed/35759413
http://dx.doi.org/10.1021/acs.jcim.2c00501