Exploring interaction mechanisms of the inhibitor binding to the VP35 IID region of Ebola virus by all atom molecular dynamics simulation method

Proteins: Structure, Function and Bioinformatics

Volumn 83, Issue 12, 2015, Pages 2263-2278

  Zhang, Yan Jun ^a   Ding, Jing Na ^a,b   Feng, Ting Ting ^a   Han, Ju Guang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b Anqing Medical College   (China)

Author keywords

Binding affinity; Interaction mechanism; MD simulations; MM GBSA; VP35

Indexed keywords

ANTIVIRUS AGENT; GA 017; PYRROLE; UNCLASSIFIED DRUG; MOLECULAR LIBRARY; PYRROLE DERIVATIVE; VIRAL PROTEIN; VP35 PROTEIN, FILOVIRUS;

ARTICLE; CALCULATION; DRUG BINDING; EBOLAVIRUS; ENERGY; GENE MUTATION; MOLECULAR DYNAMICS; MUTANT; MUTATION; PRIORITY JOURNAL; SIMULATION; STATIC ELECTRICITY; SURFACE AREA; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; GENETICS; HYDROGEN BOND; METABOLISM; MOLECULAR LIBRARY; PROTEIN CONFORMATION;

ANTIVIRAL AGENTS; BINDING SITES; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN CONFORMATION; PYRROLES; SMALL MOLECULE LIBRARIES; VIRAL REGULATORY AND ACCESSORY PROTEINS;

EID: 84954327004     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.24945     Document Type: Article

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