Browse > Article
http://dx.doi.org/10.5012/bkcs.2009.30.12.3006

Computational Study of Human Calcitonin (hCT) Oligomer  

Pak, Young-Shang (Department of Chemistry, Pusan National University)
Shin, Jung-Ho (Department of Chemistry, Sejong University)
Jang, Soon-Min (Department of Chemistry, Sejong University)
Publication Information
Bulletin of the Korean Chemical Society / v.30, no.12, 2009 , pp. 3006-3010 More about this Journal
Abstract
We have performed long time REMD simulation on 15-19 residues of human calcitonin hormone (DFNKF) which is known to form highly ordered amyloid fibril. The simulation started from randomly oriented multiple DFNKF strand. Using all-atom level simulations with the generalized Born solvation (GB) model (param99MOD3), we observed spontaneous formation of ${\beta}$-sheet for tetramer. Interestingly, the current simulation gives anti-parallel sheet as a major conformation, consistent with experiments. The major interaction stabilizing the anti-parallel sheet seems to be the inter-strand hydrogen bond.
Keywords
Molecular dynamics simulation; Computational chemistry; Human calcitonin (hCT); Amyloid;
Citations & Related Records
Times Cited By KSCI : 1  (Citation Analysis)
Times Cited By Web Of Science : 0  (Related Records In Web of Science)
Times Cited By SCOPUS : 0
연도 인용수 순위
1 Chiti, F.; Dobson, C. M. Annual Review of Biochemistry 2006, 75, 333   DOI   ScienceOn
2 Westermark, P. Amyloidosis and Amyloid Proteins: Brief History and Definaitions; WILEY-VHC: 2005; Vol. 1
3 Nelson, R.; Sawaya, M. R.; Balbirnie, M.; Madsen, A. O.; Riekel, C.; Grothe, R.; Eisenberg, D. Nature 2005, 435, 773   DOI   ScienceOn
4 Tycko, R. Biochemistry 2003, 42, 3151   DOI   ScienceOn
5 Zheng, J.; Ma, B. Y.; Nussinov, R. Physical Biology 2006, 3, P1   DOI   ScienceOn
6 Affentranger, R.; Tavernelli, I.; Di Iorio, E. E. Journal of Chemical Theory and Computation 2006, 2, 217   DOI   ScienceOn
7 Kelly, J. W. Current Opinion in Structural Biology 1998, 8, 101   DOI   ScienceOn
8 Hardy, J.; Selkoe, D. J. Science 2002, 297, 353   DOI   ScienceOn
9 Tsai, H. H.; Zanuy, D.; Haspel, N.; Gunasekaran, K.; Ma, B. Y.; Tsai, C. J.; Nussinov, R. Biophysical Journal 2004, 87, 146   DOI   ScienceOn
10 Haspel, N.; Zanuy, D.; Ma, B. Y.; Wolfson, H.; Nussinov, R. Journal of Molecular Biology 2005, 345, 1213   DOI   ScienceOn
11 Sugita, Y.; Okamoto, Y. Chem. Phys. Lett. 1999, 314, 141   DOI   ScienceOn
12 Swendsen, R. H.; Wang, J. S. Phys. Rev. Lett. 1986, 57, 2607   DOI   ScienceOn
13 Walsh, D. M.; Klyubin, I.; Fadeeva, J. V.; Cullen, W. K.; Anwyl, R.; Wolfe, M. S.; Rowan, M. J.; Selkoe, D. J. Nature 2002, 416, 535   DOI   ScienceOn
14 Ponder, J. W. TINKER 4.2 : software tools for molecular design; Washington University, 2004
15 Zagrovic, B.; Sorin, E. J.; Pande, V. Journal of Molecular Biology 2001, 313, 151   DOI   ScienceOn
16 Reches, M.; Porat, Y.; Gazit, E. Journal of Biological Chemistry 2002, 277, 35475   DOI   ScienceOn
17 Caflisch, A. Current Opinion in Chemical Biology 2006, 10, 437   DOI   ScienceOn
18 Lee, S.; Kim, Y. Bulletin of the Korean Chemical Society 2004, 25, 838   과학기술학회마을   DOI   ScienceOn
19 Zaidi, M.; Inzerillo, A. M.; Moonga, B. S.; Bevis, P. J. R.; Huang, C. L. H. Bone 2002, 30, 655   DOI   ScienceOn
20 Naito, A.; Kamihira, M.; Inoue, R.; Saito, H. Magnetic Resonance in Chemistry 2004, 42, 247   DOI   ScienceOn
21 Tsai, H. H. G.; Tsai, C. J.; Ma, B.; Gunasekaran, K.; Zanuy, D.; Nussinov, R. Biophysical Journal 2004, 86, 412A
22 Tsai, H. H.; Reches, M.; Tsai, C. J.; Gunasekaran, K.; Gazit, E.; Nussinov, R. Proceedings of the National Academy of Sciences of the United States of America 2005, 102, 8174   DOI   ScienceOn
23 Hornak, V.; Okur, A.; Rizzo, R. C.; Simmerling, C. Proceedings of the National Academy of Sciences of the United States of America 2006, 103, 915   DOI   ScienceOn
24 Palmer, B. J. Journal of Computational Physics 1993, 104, 470   DOI   ScienceOn
25 Rao, F.; Caflisch, A. Journal of Chemical Physics 2003, 119, 4035   DOI   ScienceOn
26 Periole, X.; Mark, A. E. Journal of Chemical Physics 2007, 126
27 Daura, X.; Gademann, K.; Jaun, B.; Seebach, D.; van Gunsteren, W. F.; Mark, A. E. Angewandte Chemie-International Edition 1999, 38, 236   DOI   ScienceOn
28 Beglov, D.; Roux, B. Journal of Chemical Physics 1994, 100, 9050   DOI   ScienceOn
29 Klein, W. L.; Krafft, G. A.; Finch, C. E. Trends in Neurosciences 2001, 24, 219   DOI   ScienceOn
30 Gsponer, J.; Haberthur, U.; Caflisch, A. Proceedings of the National Academy of Sciences of the United States of America 2003, 100, 5154   DOI   ScienceOn
31 Jang, S.; Kim, E.; Pak, Y. Proteins-Structure Function and Bioinformatics 2006, 62, 663   DOI   ScienceOn
32 Onufriev, A.; Bashford, D.; Case, D. A. Proteins-Structure Function and Bioinformatics 2004, 55, 383   DOI   ScienceOn
33 Jang, S.; Kim, E.; Pak, Y. Proteins-Structure Function and Bioinformatics 2007, 66, 53   DOI   ScienceOn