Hostname: page-component-78c5997874-g7gxr Total loading time: 0 Render date: 2024-11-17T22:19:17.297Z Has data issue: false hasContentIssue false
  • English
  • Français

Atomistic modeling of elasticity, plasticity and fracture of protein crystals

Published online by Cambridge University Press:  26 February 2011

Markus J. Buehler
Markus J. Buehler*
Affiliation:
[email protected], Massachusetts Institute of Technology, CEE, 77 Mass. Ave Room 1-272, Cambridge, MA, 02139, United States, 626 628 4087, 617 258-6775
Get access

Abstract

The structure and behavior of proteins plays an overarching role in determining their function in biological systems. In recent years, proteins have also been proposed as basis for new materials to be used in technological applications (Langer and Tirrell, Nature, 2004). It is known that protein crystals show very interesting mechanical behavior, as some of them are extremely fragile, while others can be quite sturdy. However, unlike other crystalline materials like silicon or copper, the mechanical properties of protein crystals have rarely been studied by atomistic computer modeling. As a first step towards more fundamental understanding of the mechanics of those materials, we report atomistic studies of mechanical properties of protein crystals using empirical potentials focusing on elasticity, plasticity and fracture behavior. Here we consider the mechanics of a small protein α-conotoxin PnIB from conus pennaceus. We use large-scale atomistic simulations to determine the low-strain elastic constants for different crystallographic orientations. We also study large-strain elastic properties including plastic deformation. Furthermore, we perform systematic studies of the effect of mutations on the elastic properties of the protein crystal. Our results indicate a strong impact of mutations on elastic properties, showing the potential of mutations to tailor mechanical properties. We conclude with a study of mode I fracture of protein crystals, relating our atomistic modeling results with Griffith's theory of fracture.

Keywords

biologicalfracturepolymer
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 898: Symposium L – Mechanical Behavior of Biological and Biomimetic Materials , 2005 , 0898-L10-03
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Hu, S. H., Gehrmann, J., Guddat, L. W., Alewood, P. F., Craik, D., Martin, J. L., Structure 4 (1996) 417–423.Google Scholar
[2] Langer, R., Tirrell, D. A., Nature 428 (2004) 487–492.Google Scholar
[3] Petka, W. A., Harden, J. L., McGrath, K. P., Wirtz, D., Tirrell, D. A., Science 281 (1998) 389–392.Google Scholar
[4] Pearlman, D. A., Case, D. A., Caldwell, J. W., Ross, W. S., Cheatham, T. E., Debolt, S., Ferguson, D., Seibel, G., Kollman, P., Computer Physics Communications 91 (1995) 1–41.Google Scholar
[5] Nelson, M. T., Humphrey, W., Gursoy, A., Dalke, A., Kale, L. V., Skeel, R. D., Schulten, K., International Journal Of Supercomputer Applications And High Performance Computing 10 (1996) 251–268.Google Scholar
[6] Tsai, D. H., J. of Chemical Physics 70 (1979) 1375–1382.Google Scholar
[7] Zhou, M., Phil. Mag. A 82 (2002).Google Scholar
[8] deCelis, B., Argon, A. S., Yip, S., J. Appl. Phys. 54 (1983) 4864–4878.Google Scholar
[9] Cheung, K. S., Yip, S., Modelling Simul. Mater. Eng. 2 (1993) 865–892.Google Scholar
[10] Buehler, M. J., Abraham, F. F., Gao, H., Nature 426 (2003) 141–146.Google Scholar
[11] Abraham, F. F., Brodbeck, D., Rudge, W. E., Xu, X., J. Mech. Phys. Solids 45 (1997) 1595–1619.Google Scholar
[12] Abraham, F. F., Brodbeck, D., Rafey, R. A., Rudge, W. E., Phys. Rev. Lett. 73 (1994) 272–275.Google Scholar
[13] Buehler, M. J., Gao, H., Nature (2006).Google Scholar
[14] Gao, H., Ji, B., Buehler, M. J., Yao, H., Mechanics & Chemistry of Biosystems 1 (2004) 37–52.Google Scholar
[15] Gao, H., Ji, B., Jäger, I. L., Arzt, E., Fratzl, P., Natl, P.. Acad. Sci. USA 100 (2003) 5597–5600.Google Scholar
[16] Duin, A. C. T. v., Dasgupta, S., Lorant, F., Goddard, W. A., J. Phys. Chem. A 105 (2001) 9396–9409.Google Scholar
[17] Caylor, C. L., Speziale, S., Kriminski, S., Duffy, T., Zha, C. S., Thorne, R. E., Journal of Crystal Growth 232 (2001) 498.Google Scholar
[18] Speziale, S., Jiang, F., Caylor, C. L., Kriminski, S., Zha, C. S., Thorne, R. E., Duffy, T. S., Biophysical Journal 85 (2003) 3202–3213 Google Scholar