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SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and its Application to Trypsin-Benzamidine Binding
We present the Simulation Enabled Estimation of Kinetic Rates (SEEKR) package, a suite of open-source scripts and tools designed to enable researchers to perform multi-scale computation of the kinetics of molecular binding, unbinding, and transport using a combination of molecular dynamics, Brownian...
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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5562489/ https://ncbi.nlm.nih.gov/pubmed/28191969 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b09388 |
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