Free energy, entropy, and induced fit in host-guest recognition: Calculations with the second-generation mining minima algorithm

Journal of the American Chemical Society

Volumn 126, Issue 40, 2004, Pages 13156-13164

  Chang, Chia En ^a   Gilson, Michael K ^a  

^a UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMIC LANGUAGES; CHEMICAL BONDS; COMPUTATIONAL METHODS; ENTHALPY; ENTROPY;

MOLECULAR CLIPS; MOLECULAR TWEEZERS; SOLVATION ENERGY; SYNTHETIC HOSTS;

FREE ENERGY;

1,2,4,5 TETRACYANOBENZENE; BARBITAL; BARBITURIC ACID DERIVATIVE; BENZENE DERIVATIVE; LIGAND; MACROCYCLIC COMPOUND; METHYLPHENOBARBITAL; NAPHTHALENE DERIVATIVE; PHENOBARBITAL; RECEPTOR; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; CALCULATION; COMPLEX FORMATION; CONFORMATION; ENERGY; ENTHALPY; ENTROPY; FREE ENERGY; LIGAND BINDING; MACROMOLECULE; MOLECULAR RECOGNITION; RECEPTOR BINDING; SOLVATION;

EID: 5644287368     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja047115d     Document Type: Article

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