Environmental effects on charge densities of biologically active molecules: do molecule crystal environments indeed approximate protein surroundings?

Journal of Physical Chemistry B

Volumn 113, Issue 15, 2009, Pages 5072-5082

  Mladenovic, Milena ^a,b   Arnone, Mario ^a,b   Fink, Reinhold F ^a,b   Engels, Bernd ^a,b  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITY OF SALENTO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACIDS; COMPLEXATION; CRYSTALS; ELECTRONS; EMERGENCY ROOMS; MOLECULAR BIOLOGY; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; ORGANIC ACIDS; SOLVATION; TARGETS;

ACTIVE COMPOUNDS; BIOLOGICALLY ACTIVE MOLECULES; CONTINUUM SOLVATION MODELS; DRUG DESIGNS; ELECTRON DENSITIES; ELECTRON DISTRIBUTIONS; ENVIRONMENTAL EFFECTS; ENZYME-INHIBITOR COMPLEXES; GAS-PHASE; GEOMETRICAL ARRANGEMENTS; HIGH RESOLUTIONS; LIGAND COMPLEXES; POLAR SOLVENTS; PURE COMPOUNDS; QUANTUM MECHANICAL/MOLECULAR MECHANICALS; X-RAY STUDIES;

ENZYMES;

EID: 65249119356     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809537v     Document Type: Article

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