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Volumn 113, Issue 16, 2009, Pages 5653-5656

Solvent reorganization energy of hole transfer in DNA

Author keywords

[No Author keywords available]

Indexed keywords

DNA; NUCLEIC ACIDS;

EID: 66349104283     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901888r     Document Type: Article
Times cited : (36)

References (31)
  • 17
    • 84906404389 scopus 로고    scopus 로고
    • Amber 9; Case, D. A.; Darden, T. A.; Cheatham, T. E., Ill; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S. R.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A. University of California, San Francisco: 2006.
    • Amber 9; Case, D. A.; Darden, T. A.; Cheatham, T. E., Ill; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S. R.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A. University of California, San Francisco: 2006.
  • 30
    • 84906375722 scopus 로고    scopus 로고
    • A few of the latter specify the dependence to be As °= 1- C/RDA, with the donor-acceptor distance RDA corresponding to the number of intervening nucleobases; our results are in agreement with this prediction.
    • A few of the latter specify the dependence to be As °= 1- C/RDA, with the donor-acceptor distance RDA corresponding to the number of intervening nucleobases; our results are in agreement with this prediction.
  • 31
    • 84906361180 scopus 로고    scopus 로고
    • Our result obtained with the SCC-DFTB method ref 29, For validation, we evaluated λi for the ionization of a guanine molecule, with SCC-DFTB as well as on the PBE/TZVP and B3LYP/TZVP levels of DFT. The obtained values of 0.21, 0.20, and 0.26 eV, respectively, prove the acceptable performance of SCC-DFTB for the calculation of λi
    • i.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.