Methodology for the calculation of the potential of mean force for a cation-π complex in water

ChemPhysChem

Volumn 8, Issue 11, 2007, Pages 1648-1656

  Ghoufi, Aziz ^a   Archirel, Pierre ^b   Morel, Jean Pierre ^a   Morel Desrosiers, Nicole ^a   Boutin, Anne ^b   Malfreyt, Patrice ^a  

^a CNRS   (France)

^b UNIVERSITÉ PARIS SUD   (France)

Author keywords

Computer chemistry; Density functional calculations; Molecular dynamics; Potential of mean force

Indexed keywords

ASSOCIATION REACTIONS; CALORIMETERS; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GIBBS FREE ENERGY; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PLASMA INTERACTIONS;

CATION-PI INTERACTIONS; CLASSICAL MODEL; COMPUTER CHEMISTRY; MACROCYCLES; MICRO-CALORIMETRY; MONOVALENT CATIONS; POTENTIAL OF MEAN FORCE; QUANTUM CALCULATION;

POSITIVE IONS;

EID: 34547731942     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700197     Document Type: Article

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