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Role of water and steric constraints in the kinetics of cavity–ligand unbinding

A key factor influencing a drug’s efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but extremely difficult task due to the long timescales involved. This...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Tiwary, Pratyush, Mondal, Jagannath, Morrone, Joseph A., Berne, B. J.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4593114/
https://ncbi.nlm.nih.gov/pubmed/26371312
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1516652112
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