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Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein–Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide

The characterization of protein binding processes — with all of the key conformational changes — has been a grand challenge in the field of biophysics. Here, we have used the weighted ensemble path sampling strategy to orchestrate molecular dynamics simulations, yielding atomistic views of protein–p...

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Detalhes bibliográficos
Publicado no:J Phys Chem Lett
Main Authors: Zwier, Matthew C., Pratt, Adam J., Adelman, Joshua L., Kaus, Joseph W., Zuckerman, Daniel M., Chong, Lillian T.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5008990/
https://ncbi.nlm.nih.gov/pubmed/27532687
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01502
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