Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

[Image: see text] Molecular dynamics (MD) simulation is a well-established method for understanding protein dynamics. Conformations from unrestrained MD simulations have yet to be assessed for blind virtual screening (VS) by docking. This study presents a critical analysis of the predictive power of...

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Bibliographic Details
Main Authors: Nichols, Sara E., Baron, Riccardo, Ivetac, Anthony, McCammon, J. Andrew
Format: Artigo
Language:Inglês
Published: American Chemical Society 2011
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3124922/
https://ncbi.nlm.nih.gov/pubmed/21534609
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200117n
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