Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods

Journal of Physical Chemistry A

Volumn 113, Issue 8, 2009, Pages 1429-1433

  Pomogaev, Vladimir ^a   Pomogaeva, Anna ^a   Aoki, Yuriko ^a,b  

^a KYUSHU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION BANDS; DYNAMICAL SIMULATIONS; ELONGATION METHODS; ENERGY STATE; EXCITED ELECTRONIC STATE; LONG WAVES; MINI-PROTEINS; MOLECULAR CONFORMERS; OPTICAL SPECTRUM; ORGANIC MOLECULES; PHOTO-PHYSICAL PROPERTIES; PROTEIN STRUCTURES; QUANTUM-MECHANICAL CALCULATIONS; SOLVENT PARTICLES;

ABSORPTION; AMINO ACIDS; ELECTRIC FIELD EFFECTS; ELECTRONIC STATES; LIGHT ABSORPTION; SPECTRUM ANALYSIS;

ABSORPTION SPECTROSCOPY;

ESTRADIOL; PROTEIN; SOLVENT; TRYPTOPHAN;

ARTICLE; CHEMISTRY; CONFORMATION; ELECTRON; MOLECULAR DYNAMICS; PH; PHOTOCHEMISTRY; QUANTUM THEORY; SPECTROSCOPY; STATISTICS; TEMPERATURE; THERMODYNAMICS;

ELECTRONS; ESTRADIOL; HYDROGEN-ION CONCENTRATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PHOTOCHEMICAL PROCESSES; PROTEINS; QUANTUM THEORY; SOLVENTS; SPECTRUM ANALYSIS; TEMPERATURE; THERMODYNAMICS; TRYPTOPHAN;

EID: 63849162428     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808262h     Document Type: Article

References (42)

1. (a) Atkins, P. W.; Friedman, R. S. Molecular Quantum Mechanics; University Press: Oxford, 1997; p 545.
2. (b) Jensen, F. Introduction to Computational Chemistry; John Wiley & Sons: 1999.
3. Frenkel, D. Understanding Molecular Simulation; Academic Press: Orlando, 1996; p 443.
4. (a) Webster, F. A.; Friedrichs, M. S.; Friesner, R. A.; Rossky, P. J. Chem. Phys. Lett. 1991, 66, 3172.
5. (b) Nicolas, C.; Boutin, A.; Levy, B. J. Chem. Phys. 2003, 118, 9689.
6. (c) Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J. J. Phys. Chem. A 2007, 111, 5232.
7. (d) Mochizuki, Y; Komeiji, Y; Ishikawa, T; Nakano, T.; Yamataka, H. Chem. Phys. Lett. 2007, 437, 66.
8. (e) Ludwig, V.; Coutinho, K; Canuto, S. Phys. Rev. B 2004, 70, 214110.
9. (f) Mortin, M. E.; Losa, A. M.; Fdez-Galvan, I.; Aguilar, M. A. J. Chem. Phys. 2004, 121, 3710.
10. (g) Georg, H. C.; Coutinho, K; Canuto, S. J. Chem. Phys. 2005, 123, 124307.
11. (h) Georg, H. C.; Coutinho, K; Canuto, S. J. Chem. Phys. 2007, 126, 034507.
12. (i) Besley, N. A.; Oakley, M. T.; Cowan, A. J.; Hirst, J. D. J. Am. Chem. Soc. 2004, 126, 13502.
13. (j) Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Phys. Rev. Lett. 2002, 89, 097402.
14. (a) Artyukhov, V. Ya.; Maier, G. V. Russ. J. Phys. Chem. 2001, 75, 1034.
15. (b) Pomogaev, V. A. High Energy Chem. 2002, 36, 250.
16. Pomogaev, V. A.; Artyukhov, V. Ya. Atmos. Oceanic Opt. 2002, 15, 213.
17. He, L.; Li, H.; Fan, J. Chem. Phys. Lett. 2003, 378, 263.
18. Segal, G. A. Semiempirical Methods of Electronic Structure Calculations, Part A: Techniques and Part B: Applications; Plenum Press: New York, 1977.
19. (a) Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A; Su, S.; Windus, T. L.; Dupuis, M; Montgomery, J. A, Jr J. Comput. Chem. 1993,14, 1347.
20. (b) Gordon, M. S.; Schmidt, M. W. Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E, Eds.; Elsevier: Amsterdam, 2005.
21. (c) www.msg.ameslab.gov/GAMESS.
22. (a) Pomogaev, V.; Gu, F. L.; Pomogaeva, A.; Aoki, Y. Int. J. Quantum Chem. DOI: 10.1002/qua.21965.
23. (b) Gu, F. L; Aoki, Y.; Korchowiec, J; Imammura, A.; Kirtman, B. J. Chem. Phys. 2004, 121, 10385.
24. (a) TINKER - Software Tools for Molecular Design. http://dasher.wustl.edu/tinker/.
25. (b) Cheung, D. L.; Clark, S. J.; Wilson, M. R. Phys. Rev. E 2002, 65, 051709.
26. (c) http://www.cambridgesoft.com.
27. Gutmann, Y. M. The concept of probability in Statistical physics; University Press: Cambridge, 1999; p 280.
28. (a) Qiu, L.; Pabit, S. A.; Roitberg, A. E.; Hagen, S. J. J. Am. Chem. Soc. 2002,124, 12952.
29. (b) Snow, C. D.; Zargrovic, B.; Pande, V. S. J. Am. Chem. Soc. 2002, 124, 14548.
30. (c) Neidigh, J. W.; Fesinmeyer, R. M.; Andersen, N. H. Nat. Struct. Biol. 2002, 9, 425.
31. (d) Chowdhury, S.; Lee, M. C.; Xiong, G.; Duan, Y. J. Mol. 2003, 327, 711.
32. (e) http://dasher. wustl.edu/tinker/.
33. (a) Kitaura, K; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Chem. Phys. Lett. 1999, 313, 701.
34. (b) Fedorov, D. G.; Kitaura, K. J. Phys. Chem. A 2007, 111, 6904.
35. (a) Iwata, T.; Hirose, T.; Yamaguchi, M J. Chromatogr. B 1997, 201, 695.
36. (b) Edman, K.; Svensson, L.; Eriksson, B.; Gunnarsson, P. O. J. Chromatogr. B 2000, 267, 738.
37. (c) Meshalkin, Yu, P.; Cherkasova, O. P.; Fedorov, V. I.; Samoilova, E. S. Opt. Spectrosc. 2002, 92, 32.
38. (d) Meshalkin, Yu, P.; Artyukhov, V, Ya.; Pomogaev, V. A. Opt. Spectrosc. 2003, 95, 403.
39. (a) Demchenko, A. P. Luminescence and dynamic of protein structures; Naukova Dumka: Kiev, 1980; p 280.
40. (b) Pomogaev, V. A.; Artyukhov, V. Ya. Atmos. Oceanic Opt. 2002, 15, 213.
41. (c) Short, K. W.; Callis, P. R. J. Chem. Phys. 1998, 108, 10189.
42. (d) Carney, J. R.; Hagemeister, F. C.; Zwier, T. S. J. Chem. Phys. 1998, 108, 3379.