Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations

Title
Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations
Authors
Keywords
Hepatitis C Virus NS5B RNA-dependent RNA polymerase, GS-461203, Molecular dynamics simulation, Binding free energy calculations
Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 156, Issue -, Pages 72-80
Publisher
Elsevier BV
Online
2016-05-23
DOI
10.1016/j.chemolab.2016.05.015

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