Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with d-mannose 6-phosphate surrogates

Journal of Physical Chemistry B

Volumn 115, Issue 25, 2011, Pages 8304-8316

  Gresh, Nohad ^a   De Courcy, Benoit ^a,b,c   Piquemal, Jean Philip ^b,c   Foret, Johanna ^c,d   Courtiol Legourd, Stéphanie ^c,d   Salmon, Laurent ^c,d  

^a UNIVERSITÉ PARIS DESCARTES   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c CNRS   (France)

^d UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMERICIUM; BINDING SITES; CALCULATIONS; CHARGE TRANSFER; COMPLEXATION; ENERGY BALANCE; ENZYMES; ISOMERS; LIGANDS; MOLECULES; QUANTUM CHEMISTRY; SUBSTRATES; YEAST; ZINC; ZINC COMPOUNDS;

AB INITIO QUANTUM CHEMISTRY; ACTIVE SITE; BINDING AFFINITIES; CANDIDA ALBICANS; CARBON ATOMS; COMPLEXATION ENERGY; CONTINUUM REACTION; CRITICAL ELEMENTS; D-GLUCOPYRANOSE; DESOLVATION; ENERGY CALCULATION; ENTROPY EFFECTS; EXPLICIT WATER; HYDROXYL GROUPS; IONIC BONDS; LIGAND-BINDING SITES; MALONATES; PHOSPHO-MANNOSE ISOMERASE; POLARIZABLE MOLECULAR MECHANICS; PYRANOSE; RELATIVE ENERGIES; SIDE-CHAINS; STRUCTURAL WATER; WATER MOLECULE; WATER NETWORKS;

BINDING ENERGY;

EID: 79959561253     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2024654     Document Type: Article

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