An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

Protein receptor conformations, obtained from molecular dynamics (MD) simulations, have become a promising treatment of its explicit flexibility in molecular docking experiments applied to drug discovery and development. However, incorporating the entire ensemble of MD conformations in docking exper...

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Bibliographic Details
Published in:PLoS One
Main Authors: De Paris, Renata, Quevedo, Christian V., Ruiz, Duncan D. A., Norberto de Souza, Osmar
Format: Artigo
Language:Inglês
Published: Public Library of Science 2015
Subjects:
Research Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4517875/
https://ncbi.nlm.nih.gov/pubmed/26218832
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0133172
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