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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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| Опубликовано в: : | PLoS Comput Biol |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Public Library of Science
2015
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| Предметы: | |
| Online-ссылка: | 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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