A molecular spring for vision

Journal of the American Chemical Society

Volumn 126, Issue 47, 2004, Pages 15328-15329

  Röhrig, Ute F ^a   Guidoni, Leonardo ^a   Laio, Alessandro ^b   Frank, Irmgard ^c   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

G PROTEIN COUPLED RECEPTOR; RHODOPSIN;

ALGORITHM; ARTICLE; CRYSTAL STRUCTURE; ISOMER; ISOMERIZATION; LIGHT ABSORPTION; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; MOLECULAR EVOLUTION; PHOTOREACTIVITY;

EID: 9644268018     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja048265r     Document Type: Article

References (18)

1. Schoenlein, R. W.; Peteanu, L. A.; Mathies, R. A.; Shank, C. V. Science 1991, 254, 412-415.
2. Kim, J. E.; Tauber, M. J.; Mathies, R. A. Biochemistry 2001, 40, 13774-13778.
3. Mathies, R. A.; Lugtenburg, J. In Handbook of Biologial Physics; Stavenga, D. G., Degrip, W. J., Pugh, E. N., Jr., Eds.; Elsevier: Amsterdam, 2000; Vol. 3, pp 55-90.
4. Warshel, A.; Barboy, N. J. Am. Chem. Soc. 1982, 104, 1469-1476.
5. Birge, R. R.; Vought, B. W. Methods Enzymol. 2000, 315, 143-163.
6. Palczewski, K.; Kumasaka, T.; Hori, T.; Behnke, C. A.; Motoshima, H.; Fox, B. A.; Le Trong, I.; Teller, D. C.; Okada, T.; Stenkamp, R. E.; Yamamoto, M.; Miyano, M. Science 2000, 289, 739-745.
7. Teller, D. C.; Okada, T.; Behnke, C. A.; Palczewski, K.; Stenkamp, R. E. Biochemistry 2001, 40, 7761-7772.
8. Rohrig, U. F.; Guidoni, L.; Rothlisberger, U. Biochemistry 2002, 41, 10799-10809.
9. Saam, J.; Tajkhorshid, E.; Hayashi, S.; Schulten, K. Biophys. J. 2002, 83, 3097-3112.
10. Sugihara, M.; Buss, V.; Entel, P.; Elstner, M.; Frauenheim, T. Biochemistry 2002, 41, 15259-15266.
11. Kochendoerfer, G. G.; Verdegem, P. J.; van der Hoef, I.; Lugtenburg, J.; Mathies, R. A. Biochemistry 1996, 35, 16230-16240.
12. Sinicropi, A.; Migani, A.; De Vico, L.; Olivucci, M. Photochem. Photobiol. Sci. 2003, 2, 1250-1255.
13. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249.
14. Laio, A.; VandeVondele, J.; Rothlisberger, U. J. Chem. Phys. 2002, 116, 6941-6947.
15. Frank, I.; Hutter, J.; Marx, D.; Parrinello, M. J. Chem. Phys. 1998, 108, 4060-4069.
16. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
17. This approach allows small energy barriers to be crossed without imposing an a priori chosen reaction path and was used, e.g., by: Garavelli, M. et al. J. Phys. Chem. A 2001, 105, 11496-11504.
18. We also applied a different approach for crossing the small residual isomerization barrier, namely, by restraining the dihedral angle C10-C11-C12-C13 stepwise from -65 to -100° in the excited state. Here, we obtain the same highly twisted all-trans ground-state structure, suggesting that the isomerization pathway is determined mostly sterically.