Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis

Journal of Computational Chemistry

Volumn 24, Issue 5, 2003, Pages 565-581

  Elstner, Marcus ^a,d   Cui, Qiang ^b   Munih, Petra ^b   Kaxiras, Efthimios ^a   Frauenheim, Thomas ^d   Karplus, Martin ^b,c  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

^c UNIVERSITÉ LOUIS PASTEUR   (France)

^d UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Binding energy; Density functional tight binding; Deprotonation energy; Proton transfer; Zinc

Indexed keywords

BINDING ENERGY; ENZYMES; MOLECULES; PROTONS; ZINC;

PROTON TRANSFER;

BIOCHEMISTRY;

ALCOHOL DEHYDROGENASE; AMINOPEPTIDASE; ASPARTIC ACID; BACTERIAL LEUCYL AMINOPEPTIDASE; BACTERIAL PROTEIN; CARBONATE DEHYDRATASE; CYSTEINE; GLUTAMIC ACID; HISTIDINE; WATER; ZINC;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ENZYMOLOGY; LIVER; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION;

ALCOHOL DEHYDROGENASE; ALGORITHMS; AMINOPEPTIDASES; ASPARTIC ACID; BACTERIAL PROTEINS; BINDING SITES; CARBONIC ANHYDRASES; CYSTEINE; GLUTAMIC ACID; HISTIDINE; LIVER; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEIN CONFORMATION; WATER; ZINC;

EID: 0141566583     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10201     Document Type: Article

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