Density functional theory fragment descriptors to quantify the reactivity of a molecular family: Application to amino acids

Journal of Chemical Physics

Volumn 126, Issue 14, 2007, Pages

  Senet, P ^a   Aparicio, F ^a  

^a UNIVERSITÉ DE BOURGOGNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; MATHEMATICAL MODELS; POLARIZATION; SEPARATION;

AB INITIO COMPUTATIONAL METHODS; ATOMISTIC MODELS; MOLECULAR DESCRIPTORS; POLARIZATION CHARGE;

MOLECULAR DYNAMICS;

AMINO ACID;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CLASSIFICATION; COMPUTER SIMULATION; PROTEIN BINDING;

ALGORITHMS; AMINO ACIDS; BINDING SITES; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN BINDING;

EID: 34247247802     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715570     Document Type: Article

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