Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 44(18), p. 30288-30296, 2016
DOI: 10.1039/c6cp03209e
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Reaction mechanism of the dengue virus serine protease: a QM/MM study
Journal article published in 2016 by
M. C. P. Lima,
G. M. Seabra 
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Abstract
The dengue virus (DENV) is the causative agent of the viral infection dengue fever. It utilizes the NS2B-NS3pro serine protease to cleave the viral polyprotein into its constituents. We present here a QM/MM to study of the first step (acylation) of the reaction catalyzed by NS2B-NS3pro, using PDDG/PM3 for the QM subsystem, and Amber ff99SB for the MM subsystem.