Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase

Biophysical Chemistry

Volumn 150, Issue 1-3, 2010, Pages 88-97

  Lape, Michael ^a   Elam, Christopher ^a   Paula, Stefan ^a  

^a NORTHERN KENTUCKY UNIVERSITY   (United States)

Author keywords

Calcium pump; Cyclopiazonic acid; Di tert butylhydroquinone; Inhibitory potency; Scoring function; Thapsigargin

Indexed keywords

CYCLOPIAZONIC ACID; SARCOPLASMIC RETICULUM CALCIUM TRANSPORTING ADENOSINE TRIPHOSPHATASE; TERT BUTYLHYDROQUINONE; THAPSIGARGIN; 2-TERT-BUTYLHYDROQUINONE; ENZYME INHIBITOR; HYDROQUINONE DERIVATIVE; INDOLE DERIVATIVE; LIGAND; PROTEIN BINDING;

ACCURACY; ARTICLE; BINDING SITE; COMPUTER PROGRAM; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG ACTIVITY; DRUG STRUCTURE; INTERMETHOD COMPARISON; MEMBRANE POTENTIAL; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN FUNCTION; REPRODUCIBILITY; SIMULATION; STRUCTURE ANALYSIS; ANIMAL; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; METABOLISM; PROTEIN CONFORMATION; PROTEIN TERTIARY STRUCTURE; RABBIT;

ANIMALS; BINDING SITES; COMPUTER SIMULATION; ENZYME INHIBITORS; HYDROQUINONES; INDOLES; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; RABBITS; SARCOPLASMIC RETICULUM CALCIUM-TRANSPORTING ATPASES; SOFTWARE; THAPSIGARGIN;

RUMEX;

EID: 77953727831     PISSN: 03014622     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bpc.2010.01.011     Document Type: Article

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