First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair

ChemPhysChem

Volumn 10, Issue 9-10, 2009, Pages 1442-1444

  Yagi, Kiyoshi ^a   Karasawa, Hideyuki ^a   Hirata, So ^b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b University of Florida ^*  (United States)

Author keywords

Hydrogen bonds; IR spectroscopy; Molecular dynamics; Nucleic acids; Quantum chemistry

Indexed keywords

HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; NUCLEIC ACIDS; QUANTUM CHEMISTRY;

BASE PAIRS; FIRST PRINCIPLES; GUANINE CYTOSINES; INFRARED SPECTRUM; QUANTUM CALCULATION; VIBRATIONAL DYNAMICS;

CALCULATIONS;

CYTOSINE; GUANINE;

ARTICLE; BASE PAIRING; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; VIBRATION;

BASE PAIRING; CYTOSINE; GUANINE; HYDROGEN BONDING; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; VIBRATION;

EID: 67650096484     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200900234     Document Type: Article

References (27)

1. N. Huse, K. Heyne, J. Dreyer, E. T. J. Nibbering, T. Elsaesser, Phys. Rev. Lett. 2003, 91, 197401.
2. J. R. Dwyer, J. Dreyer, E.T. J. Nibbering, T. Elsaesser, Chem. Phys. Lett. 2006, 432, 146-151.
3. T. Elsaesser, N. Huse, J. Dreyer, J. R. Dwyer, K. Heyne, E. T. J. Nibbering, Chem. Phys. 2007, 341, 175-188.
4. S. Woutersen, G. Cristalli, J. Chem. Phys. 2004, 121, 5381-5386.
5. P. B. Petersen, S. T. Roberts, K. Ramasesha, D. G. Nocera, A. Tokmakoff, J. Phys. Chem. B 2008, 112, 13167-13171.
6. A. G. Abo-Riziq, L. Grace, E. Nir, M. Kabeláč, P. Hobza, M. S. de Vries, Proc. Natl. Acad. Sci. USA 2005, 102, 20-23.
7. Y. Marechal, A. Witkowski, J. Chem. Phys. 1968, 48, 3697-3705.
8. J. Dreyer, J. Chem. Phys. 2005, 122, 184306.
9. J. Dreyer, J. Chem. Phys. 2007, 127, 054309.
10. O. Vendrell, F. Gatti, H.-D. Meyer, Angew. Chem. 2007, 119, 7043-7046;
11. Angew. Chem. Int. Ed. 2007, 46, 6918-6921.
12. K. R. Asmis, Y. Yang, G. Santambrogio, M. Brümmer, J. R. Roscioli, L. R. McCunn, M. A. Johnson, O. Kühn, Angew. Chem. 2007, 119, 8846-8849;
13. Angew. Chem. Int. Ed. 2007, 46, 8691-8694.
14. B. Brauer, R. B. Gerber, M. Kabeláč, P. Hobza, J. M. Bakker, A. G. Abo-Riziq, M. S. de Vries, J. Phys. Chem. A 2005, 109, 6974-6984.
15. J. M. Bowman, J. Chem. Phys. 1978, 68, 608-610.
16. L. S. Norris, M. A. Ratner, A. E. Roitberg, R. B. Gerber, J. Chem. Phys. 1996, 105, 11261-11267.
17. O. Christiansen, Phys. Chem. Chem. Phys. 2007, 9, 2942-2953.
18. K. Yagi, S. Hirata, K. Hirao, Theor. Chem. Acc. 2007, 118, 681-691.
19. K. Yagi, S. Hirata, K. Hirao, Phys. Chem. Chem. Phys. 2008, 10, 1781-1788.
20. H. Fujisaki, K. Yagi, K. Hirao, J. E. Straub, Chem. Phys. Lett. 2007, 443, 6-11.
21. S. Hirata, K. Yagi, Chem. Phys. Lett. 2008, 464, 123-134.
22. C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618-622.
23. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652;
24. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
25. S. Carter, S. J. Culik, J. M. Bowman, J. Chem. Phys. 1997, 107, 10458-10469.
26. SINDO is a suit of programs including a PES generator and solver of the vibrational many-body problem developed by K. Yagi (Univ. of Tokyo).
27. Gaussian 03 (Revision C.02), M.J. Frisch, et al. Gaussian Inc., Wallingford, CT, 2004.