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Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning

The kinetic rate constants of binding were estimated for four biochemically relevant molecular systems by a method that uses milestoning theory to combine Brownian dynamics simulations with more detailed molecular dynamics simulations. The rate constants found using this method agreed well with expe...

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Publicat a:PLoS Comput Biol
Autors principals: Votapka, Lane W., Amaro, Rommie E.
Format: Artigo
Idioma:Inglês
Publicat: Public Library of Science 2015
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4624728/
https://ncbi.nlm.nih.gov/pubmed/26505480
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1004381
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