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Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules

Published online by Cambridge University Press:  10 February 2011

M. Elstner ,
D. Porezag ,
G. Seifert ,
Th. Frauenheim  and
S. Suhai
M. Elstner
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretische Physik, D - 33098 Paderborn, Germany German Cancer Research Center, Department of Molecular Biophysics, D-69120 Heidelberg
D. Porezag
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretische Physik, D - 33098 Paderborn, Germany
G. Seifert
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretische Physik, D - 33098 Paderborn, Germany
Th. Frauenheim
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretische Physik, D - 33098 Paderborn, Germany
S. Suhai
Affiliation:
German Cancer Research Center, Department of Molecular Biophysics, D-69120 Heidelberg
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Abstract

We apply a self-consistent charge tight-binding scheme to biomolecules. This method has been shown to give a reliable description of reaction energies, geometries and vibrational frequencies of small organic molecules. We discuss the performance of this method for model peptides and non-bonding interactions in biologically relevant molecular complexes. A comparison with semi-empirical methods and ab initio calculations will be given for DNA base pair H-bonding and stacking interactions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 541
Copyright
Copyright © Materials Research Society 1999

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References

[1] Elstner, M., Porezag, D., Jungnickel, G., Frauenheim, T., Suhai, S., Seifert, G. in Tight-binding approach to Computational Materials Science, Edited by Turchi, P., Gonis, A. and Colombo, L., MRS Symp. Proc. No. 491 (Materials Research Society, Pittsburgh 1998) 131 Google Scholar
[2] Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, T., Suhai, S., Seifert, G., Phys. Rev. B 58 (1998) 7260 Google Scholar
[3] Porezag, D., Frauenheim, T., Kdhler, T., Seifert, G., Kaschner, R., Phys. Rev. B 51 (1995) 12947 Google Scholar
[4] Dewar, J. S., Zoebisch, E., Healy, E. F., Stewart, J. J. P., J. Am. Chem. Soc. 107, 3902 (1985).Google Scholar
[5] Stewart, J. J. P., J. Comp. Chem. 10 (1989) 209, 221 Google Scholar
[6] Voityuk, A. A., Blizniuk, A. A., Theor. CHim. Acta 72 (1987) 223 Google Scholar
[7] Hadzi, D., Koller, J., Hydrogen Bonding by semi-empirical Molecular Orbital Methods, in: Hadzi, D. (ed.), Theoretical treatment of Hydrogen Bonding, John Wiley and Sons 1997 Google Scholar
[8] Jalkanen, K. J., Suhai, S., Chem. Phys. 208 (1996) 81 Google Scholar
[9] Elstner, M., Jalkanen, K., Suhai, S., Herrman, F., Frauenheim, T. to be publishedGoogle Scholar
[10] Sponer, J., Leszczynski, J., Hobza, P., J. Comp. Chem. 17 No. 7 (1996) 841 Google Scholar
[11] Sponer, J., Leszczynski, J., Hobza, P., J. Phys. Chem. 100 No. 13 (1996) 5590 Google Scholar
[12] Sponer, J., Leszczynski, J., Hobza, P., J. Phys. Chem. 100 (1996) 1965 Google Scholar
[13] Hobza, P. et al., J. Comp. Chem. 18 No. 9 (1997) 1136 Google Scholar
[14] Sponer, J., Hobza, P., Chem. Phys. Lett. 267 (1997) 263 Google Scholar
[15] Halgren, T. A., J. Am. Chem. Soc. 114 (19992) 7827 Google Scholar
[16] Lewis, J. P., Sankey, O. F., Biophysical Journal 69 (1995) 1068 Google Scholar