Thermal and solvent effects on NMR indirect spin - Spin coupling constants of a prototypical chagas disease drug

Journal of Physical Chemistry A

Volumn 115, Issue 46, 2011, Pages 13504-13512

  Ramalho, Teodorico C ^a   Pereira, Douglas H ^a   Thiel, Walter ^b  

^a FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES THEORY; CHAGAS DISEASE; CLUSTER MODELS; CONDENSED PHASE; DFT CALCULATION; DIELECTRIC CONTINUUM; ELECTROSTATIC EFFECT; EXPLICIT SOLVENTS; EXPLICIT WATER; METRONIDAZOLE; MOLECULAR DYNAMICS SIMULATIONS; NATURAL BOND ORBITAL ANALYSIS; SCALAR COUPLING; SOLVENT EFFECTS; SOLVENT MOLECULES; SPIN COUPLING CONSTANTS; STATIC AND DYNAMIC; WATER MOLECULE;

COMPUTER SIMULATION; COUPLINGS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULES; SOLVENTS;

HYDROGEN BONDS;

ANTIPARASITIC AGENT; METRONIDAZOLE; SOLVENT;

ARTICLE; CHAGAS DISEASE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; TEMPERATURE;

ANTIPARASITIC AGENTS; CHAGAS DISEASE; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; METRONIDAZOLE; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; TEMPERATURE;

EID: 81555201657     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp201576u     Document Type: Article

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