Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2581-2594

  Cappel, Daniel ^a,c   Wahlström, Rickard ^b   Brenk, Ruth ^b   Sotriffer, Christoph A ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITY OF DUNDEE   (United Kingdom)

^c SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX NETWORKS; HYDRATION; LIGANDS; MOLECULAR DYNAMICS; MOLECULES;

CRYSTALLOGRAPHIC ANALYSIS; DOCKING PROGRAMS; FULLY AUTOMATED; HIGHER RESOLUTION; HYDRATION PATTERNS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR INTERACTION FIELDS; STRUCTURAL AND DYNAMIC PROPERTIES;

CRYSTAL STRUCTURE;

3 AMINOPYRIDINE; 3-AMINOPYRIDINE; AMINOPYRIDINE DERIVATIVE; CYTOCHROME C PEROXIDASE; LIGAND; WATER;

ARTICLE; BINDING SITE; CHEMISTRY; GENETICS; METABOLISM; MOLECULAR DYNAMICS; MOVEMENT (PHYSIOLOGY); MUTATION; PROTEIN BINDING; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

AMINOPYRIDINES; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME-C PEROXIDASE; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOVEMENT; MUTATION; PROTEIN BINDING; PROTEIN CONFORMATION; WATER;

EID: 80054931721     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200052j     Document Type: Article

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