Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

Journal of Medicinal Chemistry

Volumn 59, Issue 23, 2016, Pages 10530-10548

  Krimmer, Stefan G ^a   Cramer, Jonathan ^a   Betz, Michael ^a   Fridh, Veronica ^b   Karlsson, Robert ^b   Heine, Andreas ^a   Klebe, Gerhard ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b GE Healthcare Bio Sciences AB   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CRYOPROTECTIVE AGENT; GLYCEROL; SURFACE WATER; THERMOLYSIN; LIGAND; PROTEIN; WATER;

ARTICLE; CHEMISTRY; COMPLEX FORMATION; CRYSTAL STRUCTURE; KINETICS; LIGAND BINDING; MICROCALORIMETRY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PREDICTION; PROTEIN SYNTHESIS; SIMULATION; SOLVATION; SURFACE PLASMON RESONANCE; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL STRUCTURE; DOSE RESPONSE; DRUG EFFECTS; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

BINDING SITES; DOSE-RESPONSE RELATIONSHIP, DRUG; KINETICS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 85003422164     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/acs.jmedchem.6b00998     Document Type: Article

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