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Volumn 100, Issue 5, 1996, Pages 1965-1974

Structures and energies of hydrogen-bonded DNA base pairs. A nonempirical study with inclusion of electron correlation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0011824888     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952760f     Document Type: Article
Times cited : (413)

References (78)
  • 48
    • 85033059433 scopus 로고    scopus 로고
    • note
    • 5 symmetry restriction is not imposed on the base pairs. That is why we decided to use planar monomers to calculate the deformation energy. The ZPE contribution was obtained from fully optimized geometries of monomers.
  • 55
    • 85033068615 scopus 로고    scopus 로고
    • note
    • 6 predict a larger nonplanarity (a significantly larger inversion barrier for the DNA base amino group pyramidalization) than we found at the HF/6-3IG** level. Thus, more experience is necessary to select a level of calculations suitable for proper characterization of the nonplanarity of the base pairs. Further, anharmonicity of DNA base pairs should be properly taken into consideration.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.