Multi-conformer ensemble docking to difficult protein targets

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 1026-1034

  Ellingson, Sally R ^a,b,c   Miao, Yinglong ^a,b   Baudry, Jerome ^a,b   Smith, Jeremy C ^a,b  

^a UNIVERSITY OF TENNESSEE   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF KENTUCKY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS;

CHEMICAL DIVERSITY; CONFORMATIONAL STRUCTURES; DOCKING CALCULATIONS; ENRICHMENT FACTORS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR DYNAMICS TRAJECTORIES; RANDOM SELECTION; SIMULATION STRUCTURE;

PROTEINS;

ANTINEOPLASTIC AGENT; LIGAND; PROTEIN; PROTEIN BINDING; PROTEIN TYROSINE KINASE;

CHEMISTRY; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULARLY TARGETED THERAPY; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

ANTINEOPLASTIC AGENTS; CRYSTALLOGRAPHY, X-RAY; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR TARGETED THERAPY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN-TYROSINE KINASES; PROTEINS;

EID: 84921494921     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp506511p     Document Type: Article

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