Mutation effects of neuraminidases and their docking with ligands: A molecular dynamics and free energy calculation study

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 11, 2013, Pages 935-950

  Yang, Zhiwei ^a,c   Yang, Gang ^b,c   Zhou, Lijun ^b  

^a JIAMUSI UNIVERSITY   (China)

^b SOUTHWEST UNIVERSITY   (China)

^c NORTHEAST FORESTRY UNIVERSITY   (China)

Author keywords

Active site; Conformational alteration; Drug resistance; Mutation; Neuraminidase

Indexed keywords

AMINO ACIDS; BINDING ENERGY; DRUG THERAPY; FREE ENERGY; MOLECULAR DYNAMICS; PROTEINS; VIRUSES;

ACTIVE SITE; BINDING FREE ENERGY; CONFORMATIONAL ALTERATION; DRUG-RESISTANCE; FREE-ENERGY CALCULATIONS; LIGAND BINDING; MUTATION; MUTATION EFFECTS; NEURAMINIDASE; NEURAMINIDASE INHIBITORS;

LIGANDS;

ARGININE; OSELTAMIVIR; SIALIDASE;

ANTIBIOTIC RESISTANCE; ARTICLE; BINDING AFFINITY; CROSS RESISTANCE; ENERGY CONVERSION; ENZYME ACTIVE SITE; HOST SUSCEPTIBILITY; INFLUENZA VIRUS; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MUTAGENESIS; MUTATIONAL ANALYSIS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN INTERACTION; PROTEIN STRUCTURE; STATIC ELECTRICITY;

ANTIVIRAL AGENTS; CATALYTIC DOMAIN; DRUG DESIGN; DRUG RESISTANCE, VIRAL; HUMANS; INFLUENZA A VIRUS; INFLUENZA, HUMAN; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NEURAMINIDASE; OSELTAMIVIR; POINT MUTATION; THERMODYNAMICS;

EID: 84890856276     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9691-1     Document Type: Article

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