The free energy landscape of small molecule unbinding

PLoS Computational Biology

Volumn 7, Issue 2, 2011, Pages

  Huang, Danzhi ^a   Caflisch, Amedeo ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; DISSOCIATION; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROTEINS;

ACTIVE SITE; BOUND-STATES; DYNAMIC NETWORK ANALYSIS; DYNAMIC SIMULATION ANALYSIS; EXPLICIT WATER; FK506-BINDING PROTEINS; FREE ENERGY LANDSCAPE; INTERMOLECULAR DISTANCE; SMALL MOLECULES; SUBBASINS;

LIGANDS;

5 DIETHYLAMINO 2 PENTANONE; ALKANONE; DIMETHYL SULFOXIDE; FK 506 BINDING PROTEIN; UNCLASSIFIED DRUG; WATER;

ARTICLE; BINDING AFFINITY; BINDING SITE; CONTROLLED STUDY; DISSOCIATION; HYDROGEN BOND; HYDROPHOBICITY; KINETICS; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR SIZE; PROTEIN CONFORMATION; THERMODYNAMICS; CHEMISTRY; METABOLISM; PROTEIN BINDING; PROTEIN FOLDING; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DIMETHYL SULFOXIDE; MOLECULAR DYNAMICS SIMULATION; PENTANONES; PROTEIN BINDING; PROTEIN FOLDING; TACROLIMUS BINDING PROTEINS; THERMODYNAMICS; WATER;

EID: 79952457753     PISSN: 1553734X     EISSN: 15537358     Source Type: Journal    
DOI: 10.1371/journal.pcbi.1002002     Document Type: Article

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