Virtual screening using molecular simulations

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 6, 2011, Pages 1940-1951

  Yang, Tianyi ^a   Wu, Johnny C ^a   Yan, Chunli ^a   Wang, Yuanfeng ^b   Luo, Ray ^b   Gonzales, Michael B ^c   Dalby, Kevin N ^a   Ren, Pengyu ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c Texas Advanced Computing Center   (United States)

Author keywords

Alchemical free energy calculation; Configurational entropy; Dielectric constant; MM GBSA; MM PBSA; Molecular mechanics

Indexed keywords

BETA GLUCOSIDASE; BETA GLUCOSIDASE A; BETA TRYPSIN; BLOOD CLOTTING FACTOR 10A; CYCLIC AMP DEPENDENT PROTEIN KINASE; CYCLIN DEPENDENT KINASE; THROMBIN; TRYPSIN; UNCLASSIFIED DRUG; UROKINASE;

ARTICLE; BINDING AFFINITY; COMPUTER SIMULATION; DIELECTRIC CONSTANT; ENTROPY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN TARGETING; VIRTUAL REALITY;

ANIMALS; DRUG DESIGN; ENTROPY; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEINS; THERMODYNAMICS;

EID: 79955724197     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23018     Document Type: Article

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