Relative binding affinities of molecular capsules investigated by ESI-mass spectrometry

Chemistry - A European Journal

Volumn 10, Issue 17, 2004, Pages 4233-4239

  Zadmard, Reza ^a   Kraft, Arno ^b   Schrader, Thomas ^a   Linne, Uwe ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

Binding affinities; Mass spectrometry; Molecular capsules; Self assembly; Supramolecular chemistry

Indexed keywords

BINDING ENERGY; DISSOCIATION; MIXTURES; NUCLEAR MAGNETIC RESONANCE; STABILIZATION; TITRATION;

COLLISION-INDUCED DISSOCIATION; GAS PHASE; MOLECULAR CAPSULES;

SUPRAMOLECULAR CHEMISTRY;

AQUEOUS SOLUTION; ARTICLE; BINDING AFFINITY; BINDING KINETICS; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DISSOCIATION; ENTHALPY; GAS; HYDROGEN BOND; MASS SPECTROMETRY; MOLECULAR STABILITY; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON TRANSPORT; REACTION ANALYSIS; STOICHIOMETRY; STRUCTURE ANALYSIS; SUPRAMOLECULAR CHEMISTRY; TECHNIQUE; THERMODYNAMICS;

EID: 4644354552     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400034     Document Type: Article

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49. 0 needed for the total dissociation of the capsules, the ratio in k converges to 1.
50. MacroModel 7.0, Schrödinger Inc. 2000, Force-field: OPLS-AA, water, Monte-Carlo: 1000 steps.