Protein-ligand docking using Hamiltonian replica exchange simulations with soft core potentials

Journal of Chemical Information and Modeling

Volumn 54, Issue 6, 2014, Pages 1669-1675

  Luitz, Manuel P ^a   Zacharias, Martin ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; GEOMETRY; HAMILTONIANS; LIGANDS; MOLECULAR DYNAMICS; PROTEINS;

BINDING FREE ENERGY; LIGAND-RECEPTOR COMPLEX; LIGAND-RECEPTOR INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-LIGAND DOCKING; RECEPTOR-LIGAND BINDING; REPLICA EXCHANGE SIMULATION; SOFT-CORE POTENTIALS;

BINDING ENERGY;

FK 506 BINDING PROTEIN; H-2KB PROTEIN, MOUSE; H2 ANTIGEN; LIGAND; PEPTIDE; PROTEIN; PROTEIN BINDING; TACROLIMUS BINDING PROTEIN 4;

ANIMAL; CHEMISTRY; CONFORMATION; HUMAN; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOUSE;

ANIMALS; H-2 ANTIGENS; HUMANS; LIGANDS; MICE; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN BINDING; PROTEINS; TACROLIMUS BINDING PROTEIN 1A; TACROLIMUS BINDING PROTEINS;

EID: 84903291580     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500296f     Document Type: Article

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