Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?

Journal of Chemical Information and Modeling

Volumn 56, Issue 1, 2016, Pages 223-233

  Betz, Michael ^a   Wulsdorf, Tobias ^a   Krimmer, Stefan G ^a   Klebe, Gerhard ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEX NETWORKS; CRYSTAL STRUCTURE; LIGANDS; MOLECULAR DYNAMICS; PROTEINS; SOLVATION; SURFACE TESTING;

BINDING AFFINITIES; BINDING SIGNATURES; ENTHALPY/ENTROPY; HIGH RESOLUTION CRYSTAL STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURE ACTIVITY RELATIONSHIPS; SURFACE SOLVATION; SURFACE WATER LAYER;

SURFACE WATERS;

LIGAND; PROTEIN BINDING; THERMOLYSIN; WATER;

CHEMISTRY; DRUG DESIGN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

DRUG DESIGN; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; THERMOLYSIN; WATER;

EID: 84955472225     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00621     Document Type: Article

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