Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro

Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro

Abstract The dengue protease NS2B/NS3pro has been reported to adopt either an ‘open’ or a ‘closed’ conformation. We have developed a conformational filter that combines NMR with MD simulations to identify conformational ensembles that dominate in solution. Experimental values derived from relaxation...

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Bibliographic Details
Main Authors: Tatiana Agback, Dmitry Lesovoy, Xiao Han, Alexander Lomzov, Renhua Sun, Tatyana Sandalova, Vladislav Yu. Orekhov, Adnane Achour, Peter Agback
Format: Article
Language:English
Published: Nature Portfolio 2023-11-01
Series:Communications Biology
Online Access:https://doi.org/10.1038/s42003-023-05584-6

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