Molecular dynamics simulations of angiotensin II in aqueous and dimethyl sulfoxide environments

Journal of Physical Chemistry B

Volumn 109, Issue 37, 2005, Pages 17743-17751

  Preto, Marco A C ^a   Melo, André ^a   Maia, Hernâni L S ^b   Mavromoustakos, Thomas ^c   Ramos, Maria J ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF MINHO   (Portugal)

^c INSTITUTE OF BIOLOGY   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BLOOD PRESSURE CONTROL; DIMETHYL SULFOXIDE (DMSO); RECEPTORS; SIDE CHAINS;

BLOOD; COMPUTER SIMULATION; HYDROPHOBICITY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; POLYPEPTIDES;

HORMONES;

ANGIOTENSIN II; DIMETHYL SULFOXIDE; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; PHYSICAL CHEMISTRY; SOLUTION AND SOLUBILITY;

ANGIOTENSIN II; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DIMETHYL SULFOXIDE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHYSICOCHEMICAL PHENOMENA; SOLUTIONS; SOLVENTS; WATER;

EID: 25844451749     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0521048     Document Type: Article

References (33)

1. Takahashi, N.; Smithies, O. Trend. Gen. 2004, 20, 136.
2. Berl, T. J. Am. Soc. Nephrol 2004, 15, S71.
3. Le, M. T.; Vanderheyden, P. M. L.; Szaszak, M.; Hunyady, L.; Kersemans, V.; Vauquelin, G. Biochem. Pharm. 2003, 65, 1329.
4. Wilkes, B. C. Masaro, L.; Schiller, P. W.; Carpenter, K. A. J. Med. Chem. 2002, 45, 4410.
5. Matsoukas, J. M.; Polevaya, L.; Ancans, J.; Mavromoustakos, T.; Kolocouris, A.; Roumelioti, P.; Vlahakos, D. V.; Yamdagni, R.; Wu, Q.; Moore, G. J. Biorg. Med. Chem. 2000, 8, 1.
6. Matsoukas, J.; Hondrelis, J.; Keramida, M.; Mavromoustakos, T.; Makriyanni, A.; Yamdagni, R.; Wu, Q.; Moore, G. J. J. Biol. Chem. 1994, 269, 5303.
7. Roumelioti, P.; Tselios, T.; Alexopoulos, K.; Mavromoustakos, T.; Kolocouris, A.; Moore, G. J.; Matsoukas, J. Biorg. Med. Chem. Lett. 2000, 10, 755.
8. Roumelioti, P.; Polevaya, L.; Zoumpoulakis, P.; Giatas, N.; Mutule, I.; Keivish, T.; Zoga, A.; Vlahakos, D.; Iliodromitis, E.; Kremastinos, D.; Grdadolnik, S. G.; Mavromoustakos, T.; Matsoukas, J. Biorg. Med. Chem. Lett. 2002, 12, 2627.
9. Polevaya, L.; Mavromoustakos, T.; Zoumpoulakis, P.; Grdadolnik, S. G.; Roumelioti, P.; Giatas, N.; Mutule, I.; Keivish, T.; Vlahakos, D. V.; Iliodromitis, E. K.; Kremastinos, D. Ph.; Matsoukas, J. Biorg. Med. Chem. 2001, 9, 1639.
10. Spyroulias, G. A.; Nikolakopoulou, P.; Tzakos, A.; Gerothanassis, I. P.; Magafa, V.; Manessi-Zoupa, E.; Cordopatis, P. Eur. J. Biochem. 2003, 270, 2163. PDB ID.1N9V.
11. Le, M. T.; Vanderheyden, P. M. L.; Szaszák, M.; Hunyady, L.; Kersemans, V.; Vauquelin, G. Biochem. Pharm. 2003, 65, 1329.
12. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J. Chem. Phys. 1983, 79, 926.
13. AMBER 6, Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham, T. E., III; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R. V.; Cheng, A. L.; Vincent, J. J.; Crowley, M.; Tsui, V.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. University of California, San Francisco, 1999.
14. Skaf, M. S. J. Chem. Phys. 1997, 107, 7996.
15. Martínez, J. M.; Martínez, L. J. Comput. Chem. 2003, 24, 819. This program is available online at the following URL: http://www.ime. unicamp.br/~martinez/packmol/index.html.
16. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
17. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
18. Kollman, P. A.; Dixon, R.; Cornell, W.; Fox, T.; Chipot, C.; Pohorille, A. In Computer Simulations of Biomolecular Systems; Wilkinson, A., Weiner, P., Van Gunsteren, W., Eds.; Elsevier: Amsterdam, 1997; Vol. 3, p 83.
19. Gould, I. R.; Cornell, W. D.; Hillier, I. H. J. Am. Chem. Soc. 1994, 116, 9250.
20. Van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992.
21. Ryckaert, J. P.; Ciccoti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
22. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pederson, L. G. J. Chem. Phys. 1995, 103, 8577.
23. York, D. M.; Darden, T. A.; Pederson, L. G. J. Chem. Phys. 1993, 99, 8345.
24. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33. This program is available online at the following URL: http:// www.ks.uiuc.edu/ Research/vmd.
25. Carpenter, K. A.; Wilkes, B. C.; Schiller, P. W. Eur. J. Biochem. 1998, 251, 448.
26. Santos, E. L.; Pesquero, J. B.; Oliveira, L.; Paiva, A. C. M.; Costa-Neto, C. Reg. Pept. 2004, 119, 183.
27. Correa, S. A. A.; Zalcberg, H.; Han, S. W.; Oliveira, L.; CostaNeto, C. M.; Paiva, A. C. M.; Shimuta, S. I. Reg. Pept. 2002, 106, 33.
28. Nikiforovich, G. V.; Marshall, G. R. Biochem. Biophys. Res. Commun. 2001, 286, 1204.
29. D'Amelio, N.; Gaggeli, E.; Gaggeli, N.; Lozzi, L.; Neri, P.; Valensin, D.; Valesin, G. Biopolymers 2003, 70, 134.
30. Tzakos, G. A.; Gerothanassis, P. I.; Troganis, A. Curr. Top. Med. Chem. 2004, 4, 431.
31. Moutevelis-Minakakis, P.; Gianni, M.; Stougiannou, H.; Zoumpoulakis, P.; Zoga, A.; Vlahakos, A. D.; Iliodromitis, E.; Mavromoustakos, T. Bioorg. Med. Chem. Lett. 2003, 13, 1737.
32. Fermandjian, S.; Fromageot, P.; Tistchenko, A. M.; Leicknam, J. P.; Lutz, M. Eur. J. Biochem. 1972, 28, 174.
33. Fermandjian, S.; Sakarellos, C.; Piriou, F.; Juy, M.; Toma, F.; Thanh, H. L.; Lintner, K.; Khoslia, M. C.; Smeby, R. R.; Bumpus, F. M. Biopolymers 1983, 22, 227.