Bond torsion affects the product distribution in the photoreaction of retinal model chromophores

Journal of Molecular Modeling

Volumn 12, Issue 5, 2006, Pages 713-721

  Weingart, Oliver ^a   Schapiro, Igor ^a   Buss, Volker ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

CASSCF; Isomerization; Molecular dynamics; Retinal; Rhodopsin

Indexed keywords

CATION; RHODOPSIN;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHROMATOPHORE; CONFORMATION; CONTROLLED STUDY; ENERGY; GEOMETRY; ISOMERIZATION; METHODOLOGY; MOLECULAR MODEL; PHOTOREACTIVITY; PRIORITY JOURNAL; RANDOMIZATION; RETINA; SAMPLING; TORSION;

COMPUTER SIMULATION; ISOMERISM; MODELS, BIOLOGICAL; MOLECULAR CONFORMATION; PHOTOCHEMISTRY; RETINA; RHODOPSIN;

EID: 33746421450     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-005-0040-8     Document Type: Article

References (29)

1. Mathies RA, Lugtenburg J (2000) The primary photoreaction of rhodopsin. In: Stavenga DG, DeGrip WJ, Pugh EN Jr (eds) Handbook of biological physics, vol 3. Elsevier, Amsterdam, pp 55-90
2. Okada T, Ernst OP, Palczewski K, Hofmann KP (2001) Trends Biochem Sci 26:318-324
3. Haupts U, Tittor J, Oesterhelt D (1999) Annu Rev Biophys Biomol Struct 28:367-399
4. Palczewski K, Kumasaka T, Hori T, Behnke CA, Motoshima H, Fox BA, Le Trong I, Teller DC, Okada T, Stenkamp RE, Yamamoto M, Miyano M (2000) Science 289:739-745
5. Okada T, Sugihara M, Bondar AN, Elstner M, Entel P, Buss V (2004) J Mol Biol 342:571-583
6. Luecke H, Schobert B, Richter HT, Cartailler JP, Lanyi JK (1999) J Mol Biol 291:899-911
7. Belrhali H, Nollert P, Royant A, Menzel C, Rosenbusch JP, Landau EM, Pebay-Peyroula E (1999) Structure 7:909-917
8. Vreven T, Bernardi F, Garavelli M, Olivucci M, Robb MA, Schlegel HB (1997) J Am Chem Soc 119:12687-12688
9. Garavelli M, Bernardi F, Olivucci M, Vreven T, Klein S, Celani P, Robb MA (1998) Faraday Discuss 110:51-70
10. Buss V, Weingart O, Sugihara M (2000) Angew Chem 39:2784-2786
11. Warshel A, Chu ZT (2001) J Phys Chem B 105:9857-9871
12. FN, Olivucci M (2001) J Am Chem Soc 125:6868-6869
13. Andruniow T, Ferré N, Olivucci M (2004) Proc Natl Acad Sci USA 101:17908-17913
14. Freedman K, Becker RS (1986) J Am Chem Soc 108:1245-1251
15. Sugihara M, Buss V, Entel P, Hafner J, Bondar AN, Elstner M, Frauenheim T (2004) Phase Trans 77:31-45
16. Hayashi S, Tajkhorshid E, Schulten K (2002) Biophys J 83:1281-1297
17. Cembran A, Bernardi F, Olivucci M, Garavelli M (2004) J Am Chem Soc 126:16018-16037
18. Aharoni A, Hou B, Friedman N, Ottolenghi M, Rousso I, Ruhman S, Sheves M, Ye T, Zhong Q (2001) Biochemistry (Moscow) 66:1210-1219
19. Sugihara M, Buss V, Entel P, Elstner M, Frauenheim T (2002) Biochemistry 41:15259-15266
20. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, Revision A.9. Gaussian Inc., Pittsburgh
21. Terstegen F, Carter EA, Buss V (1999) Int J Quantum Chem 75:141-145
22. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Cooper DL, Fülscher MP, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist PI., Nakajima T, Neogrädy P, Olsen J, Roos BO, Schimmelpfennig B, Schütz M, Seijo L, Serrano-Andrés L, Siegbahn PEM, Stølring J, Thorsteinsson T, Veryazov V, Widmark PO (2002) MOLCAS Version 5.4. Lund University, Sweden
23. Fox DJ, Osamura Y, Hoffmann MR, Gaw JF, Fitzgerald G, Yamaguchi Y, Schaefer HF (1983) Chem Phys Lett 102:17-19
24. Sloane CS, Hase WL (1977) J Chem Phys 66:1523-1533
25. Tully JC, Preston RK (1971) J Chem Phys 55:562-572
26. Paterson MJ, Hunt PA, Robb MA, Takahashi O (2003) J Phys Chem A 106:10494-10504
27. Groenhof G, Bouxin-Cademartory M, Hess B, De Visser SP, Berendsen HJC, Olivucci M, Mark AE, Robb MA (2004) J Am Chem Soc 126:4228-4233
28. Weingart O, Migani A, Olivucci M, Robb MA, Buss V, Hunt P (2004) J Phys Chem A 108:4685-4693
29. Weingart O, Buss V, Robb MA (2005) Phase Trans 78:17-24