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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |