Binding free energy calculations of adenosine deaminase inhibitor and the effect of methyl substitution in inhibitors

Journal of Chemical Information and Modeling

Volumn 49, Issue 3, 2009, Pages 615-622

  Kosugi, Takahiro ^a   Nakanishi, Isao ^a,b   Kitaura, Kazuo ^a  

^a KYOTO UNIVERSITY   (Japan)

^b KINKI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; FREE ENERGY; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

AB INITIO MO CALCULATION; ADENOSINE DEAMINASES; AMINO ACID RESIDUES; BINDING FREE ENERGY; COORDINATION BONDS; INHIBITOR MOLECULES; LINEAR INTERACTION ENERGIES (LIE); MOLECULAR DYNAMICS SIMULATIONS;

BINDING ENERGY;

ADENOSINE DEAMINASE; ENZYME INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; DRUG ANTAGONISM; HYDROGEN BOND;

ADENOSINE DEAMINASE; ENZYME INHIBITORS; HYDROGEN BONDING; MODELS, MOLECULAR;

EID: 65249142245     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci8002667     Document Type: Article

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