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Helvetica Chimica Acta

Volumn 93, Issue 12, 2010, Pages 2318-2325

α-cyclodextrin host-guest binding: A computational study of the different driving forces

(3) Riniker, Sereina a Daura, Xavier b Van Gunsteren, Wilfred F a

a ETH ZURICH (Switzerland)

b UNIVERSITAT AUTÒNOMA DE BARCELONA (Spain)

Author keywords

Cyclodextrin; Binding energy; Entropy; GROMOS Force field; Inclusion complexes; Thermodynamic integration simulations

Indexed keywords

CD COMPLEX; COMPUTATIONAL STUDIES; DIPOLE-DIPOLE; DRIVING FORCES; ENTROPIC CONTRIBUTIONS; EXPERIMENTAL DATA; FREE LIGANDS; FREE-ENERGY DIFFERENCE; GROMOS FORCE FIELDS; GUEST MOLECULES; HOST GUEST INTERACTIONS; HOST-GUESTS; IDEAL MODEL; INCLUSION COMPLEX; INCLUSION COMPLEXES; MOLECULAR DYNAMICS SIMULATIONS; MONOSUBSTITUTED BENZENES; THERMODYNAMIC INTEGRATION; THERMODYNAMIC INTEGRATION SIMULATIONS; UNBOUND STATE; VAN DER WAALS INTERACTIONS;

BENZENE; BINDING ENERGY; DRUG INTERACTIONS; ENTROPY; LIGANDS; MOLECULAR DYNAMICS; NUCLEAR ENERGY; POTENTIAL ENERGY; THERMODYNAMICS; VAN DER WAALS FORCES;

COMPLEXATION;

ALPHA CYCLODEXTRIN DERIVATIVE; BENZENE DERIVATIVE;

ARTICLE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; THERMODYNAMICS;

EID: 78650343693 PISSN: 0018019X EISSN: 15222675 Source Type: Journal
DOI: 10.1002/hlca.201000251 Document Type: Article

Times cited : (3)

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