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Molecular dynamics simulation of temperature induced unfolding of animal prion protein

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Abstract

To elucidate the structural stability and the unfolding dynamics of the animal prion protein, the temperature induced structural evolution of turtle prion protein (tPrPc) and bank vole prion protein (bvPrPc) have been performed with molecular dynamics (MD) simulation. The unfolding behaviors of secondary structures showed that the α-helix was more stable than β-sheet. Extension and disruption of β-sheet commonly appeared in the temperature induced unfolding process. The conversion of α-helix to π-helix occurred more readily at the elevating temperature. Furthermore, it was suggested in this work that the unfolding of prion protein could be regulated by the temperature.

Molecular dynamics simulation of temperature induced unfolding of animal prion protein

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References

  1. Prusiner SB (1996) Trends Biochem Sci 21:482–487

    Article  CAS  Google Scholar 

  2. Weissmann C (1996) FEBS Lett 389:3–11

    Article  CAS  Google Scholar 

  3. Rossetti G, Giachin G, Legname G, Carloni P (2010) Proteins 78:3270–3280

    Article  CAS  Google Scholar 

  4. Caughey B, Chesebro B (2001) Adv Virus Res 56:277–306

    Article  CAS  Google Scholar 

  5. Prusiner SB (1982) Science 216:136–144

    Article  CAS  Google Scholar 

  6. Prusiner SB (1998) Proc Natl Acad Sci USA 95:13363–13383

    Article  CAS  Google Scholar 

  7. Aguzzi A, Polymenidou M (2004) Cell 116:313–327

    Article  CAS  Google Scholar 

  8. Stahl N, Baldwin MA, Teplow DB, Hood L, Gibson BW, Burligname AL, Prusiner SB (1993) Biochemistry 32:1991–2002

    Article  CAS  Google Scholar 

  9. Caughey BW, Dong A, Bhat KS, Ernst D, Hayes SF, Caughey WS (1991) Biochemistry 30:7672–7680

    Article  CAS  Google Scholar 

  10. Pan KM, Baldwin M, Nguyen J, Gasset M, Serban A, Groth D, Mehlorn I, Huang Z, Fletterick RJ, Cohen FE (1993) Proc Natl Acad Sci USA 90:10962–10966

    Article  CAS  Google Scholar 

  11. Daggett V (2002) Acc Chem Res 35:422–429

    Article  CAS  Google Scholar 

  12. Rathore N, Yan QL, de Pablo JJ (2004) J Chem Phys 120:5781–5788

    Article  CAS  Google Scholar 

  13. Swietnicki W, Petersen R, Gambetti P, Surewicz WK (1997) J Biol Chem 272:27517–27520

    Article  CAS  Google Scholar 

  14. Gu W, Wang T, Zhu J, Shi Y, Liu H (2003) Biophys Chem 104:79–94

    Article  CAS  Google Scholar 

  15. DeMarco ML, Daggett V (2007) Biochemistry 46:3045–3054

    Article  CAS  Google Scholar 

  16. Jaspe J, Hagen SJ (2006) Biophys J 91:3415–3424

    Article  CAS  Google Scholar 

  17. Szymczak P, Cieplak M (2011) J Phys Condens Matter 23:033102–033115

    Article  Google Scholar 

  18. Chen Z, Lou J, Zhu C, Schulten K (2008) Biophys J 95:1303–1313

    Article  CAS  Google Scholar 

  19. Chara O, Grigera JR, McCarthy AN (2007) J Biol Phys 33:515–522

    Article  CAS  Google Scholar 

  20. Perezzan R, Rey A (2012) J Chem Phys 137:185102–185111

    Article  Google Scholar 

  21. Okumura H (2012) Proteins 80:2397–2416

    Article  CAS  Google Scholar 

  22. Day R, Bennion BJ, Ham S, Daggett V (2002) J Mol Biol 322:189–203

    Article  CAS  Google Scholar 

  23. Shamsir MS, Dalby AR (2005) Protiens 59:275–290

    Article  CAS  Google Scholar 

  24. Wang T, Wade RC (2007) J Chem Theory Comput 3:1476–1483

    Article  CAS  Google Scholar 

  25. Calzolai L, Lysek DA, Perez DR, Guntert P, Wuthrich K (2005) Proc Natl Acad Sci USA 102:651–655

    Article  CAS  Google Scholar 

  26. Christen B, Perez DR, Hornemann S, Wuthrich K (2008) J Mol Biol 383:306–312

    Article  CAS  Google Scholar 

  27. Apostol MI, Sawaya MR, Cascio D, Eisenberg D (2010) J Biol Chem 285:29671–29675

    Article  CAS  Google Scholar 

  28. Apostol MI, Wiltzius JJW, Sawaya MR, Cascio D, Eisenberg D (2011) Biochemistry 50:2456–2463

    Article  CAS  Google Scholar 

  29. Tran HT, Mao A, Pappu RV (2008) J Am Chem Soc 130:7380–7392

    Article  CAS  Google Scholar 

  30. Shaw DE, Maragakis P, Lindorff-Larsen K, Piana S, Dror RO, Eastwood MP, Bank JA, Jumper JM, Salmon JK, Shan YB, Wriggers W (2010) Science 330:341–346

    Article  CAS  Google Scholar 

  31. Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334:517–520

    Article  CAS  Google Scholar 

  32. Santo KP, Berjanskii M, Wishart DS, Stepanova M (2011) Prion 5:188–200

    Article  CAS  Google Scholar 

  33. Bari MA, Chianini F, Vaccari G, Esposito E, Conte M, Eaton SL, Hamilton S, Finlayson J, Steele PJ, Dagleish MP, Reid HW, Bruce M, Jeffrey M, Agrimi U, Nonno R (2008) J Gen Viro 89:2975–2985

    Article  Google Scholar 

  34. Humphrey W, Dalke A, Schulten K (1996) J Mol Graph Model 14:33–38

    Article  CAS  Google Scholar 

  35. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) J Chem Phys 79:926–935

    Article  CAS  Google Scholar 

  36. Kale L, Skeel R, Bhandarkar M, Brunner R, Gursoy A, Krawetz N, Phillips J, Shinozaki A, Varadarajan K, Schulten K (1999) J Comput Phys 151:283–312

    Article  CAS  Google Scholar 

  37. MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FTK, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiorkiewicz-Kuczera J, Yin D, Karplus M (1998) J Phys Chem B 102:3586–3616

    Article  CAS  Google Scholar 

  38. EI-Bastawissy E, Knaggs MH, Gilbert IH (2001) J Mol Graph Model 20:145–154

    Article  Google Scholar 

  39. Kundu S, Roy D (2008) J Mol Graph Model 27:88–94

    Article  CAS  Google Scholar 

  40. Xu XJ, Su JG, Chen WZ, Wang CX (2011) J Biomol Struct Dyn 28:717–727

    Article  CAS  Google Scholar 

  41. Connolly ML (1983) Science 221:709–713

    Article  CAS  Google Scholar 

  42. Sheinerman FB, Brooks CL (1998) J Mol Biol 278:439–456

    Article  CAS  Google Scholar 

  43. Guo J, Ning L, Ren H, Liu L, Yao X (2012) Biochim Biophys Acta 1820:116–123

    Article  CAS  Google Scholar 

  44. Garcia FL, Zahn R, Riek R, Wuthrich K (2000) Proc Natl Acad Sci USA 97:8334–8339

    Article  CAS  Google Scholar 

  45. Chen W, van der Kamp MW, Daggett V (2010) Biochemistry 49:9874–9881

    Article  CAS  Google Scholar 

  46. Hornemann S, Glockshuber R (1998) Proc Natl Acad Sci USA 95:6010–6014

    Article  CAS  Google Scholar 

  47. Swietnicki W, Morillas M, Chen SG, Gambetti P, Surewicz WK (2000) Biochemistry 39:424–431

    Article  CAS  Google Scholar 

  48. Zhang H, Stockel J, Mehlhorn I, Groth D, Baldwin MA, Prusiner SB, James TL, Cohen FE (1997) Biochemistry 36:3543–3553

    Article  CAS  Google Scholar 

  49. Jackson GS, Hosszu LLP, Power A, Hill AF, Kenney J, Saibil H, Craven CJ, Waltho JP, Clarke AR, Collinge J (1999) Science 283:1935–1937

    Article  CAS  Google Scholar 

  50. van der Kamp MW, Daggett V (2010) Biophys J 99:2289–2298

    Article  Google Scholar 

Download references

Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (Grant No. 21003037) and the National Science Foundation of the Education Department of Henan Province (13A150085).

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Authors and Affiliations

  1. Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, 475001, Henan, China

    Xin Chen, Danhui Duan, Shuyan Zhu & Jinglai Zhang

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  1. Xin Chen
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  2. Danhui Duan
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  3. Shuyan Zhu
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  4. Jinglai Zhang
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Correspondence to Xin Chen or Jinglai Zhang.

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Chen, X., Duan, D., Zhu, S. et al. Molecular dynamics simulation of temperature induced unfolding of animal prion protein. J Mol Model 19, 4433–4441 (2013). https://doi.org/10.1007/s00894-013-1955-0

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  • DOI: https://doi.org/10.1007/s00894-013-1955-0

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