Reaction mechanism of the dengue virus serine protease: a QM/MM study-Reference-Cited by-同舟云学术

Reaction mechanism of the dengue virus serine protease: a QM/MM study

Published:2016 Issue:44 Volume:18 Page:30288-30296
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lima M. C. P.¹²³⁴,Seabra G. M.¹²³⁴^ORCID

Affiliation:

1. Departamento de Química Fundamental

2. Centro de Ciências Exatas e da Natureza

3. Universidade Federal de Pernambuco

4. Brazil

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03209E

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