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How hydrophobic drying forces impact the kinetics of molecular recognition

A model of protein–ligand binding kinetics, in which slow solvent dynamics results from hydrophobic drying transitions, is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry states with lifetimes in each state that are long enough...

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Bibliographic Details
Main Authors: Mondal, Jagannath, Morrone, Joseph A., Berne, B. J.
Format: Artigo
Language:Inglês
Published: National Academy of Sciences 2013
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3746852/
https://ncbi.nlm.nih.gov/pubmed/23901110
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1312529110
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