SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 126, Issue 32, 2004, Pages 10142-10151

Accurate interaction energies of hydrogen-bonded nucleic acid base pairs

(3) Šponer, Jiří a,b Jurečka, Petr b Hobza, Pavel b

a INSTITUTE OF BIOPHYSICS (Czech Republic)

b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; EXTRAPOLATION; HYDROGEN BONDS; MOLECULAR STRUCTURE;

COMPLETE BASIS SET (CBS); INTERACTION ENERGIES;

NUCLEIC ACIDS;

NUCLEIC ACID;

AB INITIO CALCULATION; ACID BASE BALANCE; ARTICLE; BASE PAIRING; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRICITY; HYDROGEN BOND; PROTEIN STRUCTURE;

BASE PAIRING; DNA; HYDROGEN BONDING; MODELS, MOLECULAR; PURINES; PYRIMIDINES; RNA; THERMODYNAMICS;

EID: 4043137165 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja048436s Document Type: Article

Times cited : (432)

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- (d) Energy decomposition schemes and definitions of charge transfer are in general not unambiguous, thus it is not straightforward to separate charge-transfer and polarization from the other contributions and some arbitrary steps always need to be done. The conclusions of the present paper are based mainly on the very good empirical correlation between full ab initio treatment and pair-additive force field relying on the simple Coulombic electrostatic model.

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