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Using normal mode analysis in teaching mathematical modeling to biology students

Published online by Cambridge University Press:  05 October 2011

D. A. Kondrashov*
Affiliation:
University of Chicago, BSCD, 924 E 57th St, Chicago, IL 60637, USA
*
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Abstract

Linear oscillators are used for modeling a diverse array of natural systems, for instance acoustics, materials science, and chemical spectroscopy. In this paper I describe simple models of structural interactions in biological molecules, known as elastic network models, as a useful topic for undergraduate biology instruction in mathematical modeling. These models use coupled linear oscillators to model the fluctuations of molecular structures around the equilibrium state. I present many learning activities associated with building and understanding these models, ranging from analytical to computational. I provide a number of web resources where students can obtain structural data, perform calculations, and suggest research directions for independent projects.

Type
Research Article
Copyright
© EDP Sciences, 2011

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References

Atilgan, A., Durell, S., Jernigan, R., Demirel, M., Keskin, O., and Bahar, I.. Anisotropy of fluctuation dynamics of proteins with an elastic network model. Biophysical Journal, 80 (2001), 505515. CrossRefGoogle ScholarPubMed
Bahar, I., Atilgan, A. R., and Erman, B.. Direct evaluation of thermal fluctuations in proteins using a single-parameter harmonic potential. Folding and Design, 2 (1997), 173181. CrossRefGoogle ScholarPubMed
Bahar, I. and Rader, A.. Coarse-grained normal mode analysis in structural biology. Current Opinion in Structural Biology, 15 (2005), 586592. CrossRefGoogle ScholarPubMed
Q. Cui and I. Bahar. Normal Mode Analysis: Theory and Applications to Biological and Chemical Systems. Chapman and Hall/CRC, 1 ed., 2005.
Dunn, J. L.. A pictorial visualization of normal mode vibrations of the fullerene (C60) molecule in terms of vibrations of a hollow sphere. Journal of Chemical Education, 87 (2010), 819822. CrossRefGoogle Scholar
D. A. Kondrashov, Q. Cui, and G. N. Phillips, Jr. Optimization and evaluation of a coarse-grained model of protein motion using X-Ray crystal data. Biophysical Journal, 91 (2006), 2760–2767.
Kondrashov, D. A., Van Wynsberghe, A. W., Bannenl, R. M., Cui, Q., and Phillips, G. N. Jr. Protein structural variation in computational models and crystallographic data. Structure, 15 (2007), 169177. CrossRefGoogle ScholarPubMed
Krebs, W. G., Alexandrov, V., Wilson, C. A., Echols, N., Yu, H., and Gerstein, M.. Normal mode analysis of macromolecular motions in a database framework: Developing mode concentration as a useful classifying statistic. Proteins: Structure, Function, and Genetics, 48 (2002), 682695. CrossRefGoogle Scholar
Orellana, L., Rueda, M., Ferrer-Costa, C., Lopez-Blanco, J., Chacon, P., and Orozco, M.. Approaching elastic network models to molecular dynamics flexibility. Journal of Chemical Theory and Computation, 6 (2010), 29102923. CrossRefGoogle ScholarPubMed
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery. Numerical recipes: The art of scientific computing. Cambridge University Press, Cambridge, 3rd ed, 2007.
Suhre, K. and Sanejouand, Y.. Elnemo: A normal mode web server for protein movement analysis and the generation of templates for molecular replacement. Nucleic Acids Research, 32 (2004), W610W614. CrossRefGoogle ScholarPubMed
Tirion, M. M.. Large-amplitude elastic motions in proteins from a single-parameter atomic analysis. Physical Review Letters, 77 (1996), 19051915. CrossRefGoogle ScholarPubMed
Van Wynsberghe, A. W. and Cui, Q.. Interpreting correlated motions using normal mode analysis. Structure, 14 (2006), 16471653. CrossRefGoogle ScholarPubMed
Yang, L. and Bahar, I.. Coupling between catalytic site and collective dynamics: A requirement for mechanochemical activity of enzymes. Structure, 13 (2005), 893904. CrossRefGoogle ScholarPubMed
Yang, L., Liu, X., Jursa, C. J., Holliman, M., Rader, A., Karimi, H. A., and Bahar, I.. iGNM: A database of protein functional motions based on gaussian network model. Bioinformatics, 21 (2005), 2978 –2987. CrossRefGoogle ScholarPubMed