Molecular dynamics study of a heteroditopic-calix[4]diquinone-assisted transfer of KCl and dopamine through a water-chloroform liquid-liquid interface

Journal of Physical Chemistry B

Volumn 114, Issue 34, 2010, Pages 11173-11180

  Santos, Sérgio M ^a   Costa, Paulo J ^a   Lankshear, Michael D ^b   Beer, Paul D ^b   Félix, Vítor ^a  

^a UNIVERSITY OF AVEIRO   (Portugal)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

ENGL

Indexed keywords

ASSOCIATION REACTIONS; BINDING ENERGY; BRAIN; CHLORINE COMPOUNDS; COMPLEXATION; CONFORMATIONS; ENERGY BARRIERS; FREE ENERGY; LIQUIDS; MOLECULAR DYNAMICS; POSITIVE IONS;

ANION BINDING; CATION BONDING; CHLORIDE ANIONS; CONFORMATIONAL ANALYSIS; DOPAMINE RECEPTORS; ENERGY PROFILE; ENGL; FOLDED CONFORMATION; GASPHASE; ION PAIRS; LIQUID-LIQUID INTERFACES; LOWEST ENERGY STRUCTURE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NON-SIMULTANEOUS; POTENTIALS OF MEAN FORCES; REVERSE PATH; STACKING INTERACTION; STEERED MOLECULAR DYNAMICS; TERT-BUTYL GROUP; WATER INTERFACE; WATER PHASE; WATER-CHLOROFORM INTERFACE;

PHASE INTERFACES;

EID: 77956074180     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp100724e     Document Type: Article

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