Electron correlated and density functional studies on hydrogen-bonded proton transfer in adenine-thymine base pair of DNA

Journal of Molecular Structure

Volumn 735-736, Issue SPEC. ISS., 2005, Pages 243-248

  Shimizu, Naoto ^a   Kawano, Satoyuki ^a,b   Tachikawa, Masanori ^a,b,c  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Adenine; DFT; DNA; Hoogsteen type pair; Proton transfer; Thymine

Indexed keywords

CORRELATION METHODS; DNA; ELECTRONS; MOLECULAR STRUCTURE; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS;

COUPLED CLUSTER SINGLES AND DOUBLES (CCSD); HARTREE-FOCK (HF); LEE-YANG-PAAR EXCHANGE-CORRELATION FUNCTIONAL (B3LYP); TAUTOMERIC STRUCTURES;

HYDROGEN BONDS;

ADENINE; DNA; THYMINE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; HYDROGEN BOND; PROTON TRANSPORT; STRUCTURE ANALYSIS;

EID: 12344332502     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.11.015     Document Type: Article

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