Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

The ability to predict the mechanisms and the associated rate constants of protein–ligand unbinding is of great practical importance in drug design. In this work we demonstrate how a recently introduced metadynamics-based approach allows exploration of the unbinding pathways, estimation of the rates...

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Bibliographic Details
Published in:Proc Natl Acad Sci U S A
Main Authors: Tiwary, Pratyush, Limongelli, Vittorio, Salvalaglio, Matteo, Parrinello, Michele
Format: Artigo
Language:Inglês
Published: National Academy of Sciences 2015
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PNAS Plus
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4321287/
https://ncbi.nlm.nih.gov/pubmed/25605901
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1424461112
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