Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes

Journal of Medicinal Chemistry

Volumn 46, Issue 21, 2003, Pages 4487-4500

  Fornabaio, Micaela ^a   Cozzini, Pietro ^a   Mozzarelli, Andrea ^a   Abraham, Donald J ^b   Kellogg, Glen E ^b  

^a UNIVERSITY OF PARMA   (Italy)

^b VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

4 (ACETYLAMINO) 3 AMINOBENZOIC ACID; 4 (ACETYLAMINO) 3 HYDROXY 5 AMINOBENZOIC ACID; 4 (ACETYLAMINO) 3 HYDROXY 5 NITROBENZOIC ACID; 4 AMINO 2,3 DIDEHYDRO 2 DEOXY N ACETYLNEURAMINIC ACID; 4 GUANIDINO 2,3 DIDEHYDRO 2 DEOXY N ACETYLNEURAMINIC ACID; 4,9 DIAMINO 2,3 DIDEHYDRO 3 DEOXY N ACETYLNEURAMINIC ACID; 9 AMINO 2,3 DIDEHYDRO 2 DEOXY N ACETYLNEURAMINIC ACID; BANA 105; BANA 106; BANA 108; BENZOIC ACID DERIVATIVE; DIHYDROPYRAN PHENETHYLPROPYLCARBOXAMIDE; N ACETYL 2,3 DIDEHYDRO 2 DEOXYNEURAMINIC ACID; SIALIDASE; SIALIDASE INHIBITOR; UNCLASSIFIED DRUG; ZANAMIVIR;

ARTICLE; INFLUENZA VIRUS; IONIZATION; MOLECULAR MODEL; NONHUMAN; PH; PROTEIN PROTEIN INTERACTION; PROTON TRANSPORT; SIMULATION; TITRIMETRY; VIRUS REPLICATION;

ALGORITHMS; BUFFERS; CHEMISTRY, PHYSICAL; COMPUTATIONAL BIOLOGY; ENZYME INHIBITORS; HYDROGEN-ION CONCENTRATION; LIGANDS; MODELS, MOLECULAR; NEURAMINIDASE; PROTONS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 0141923634     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0302593     Document Type: Article

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