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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

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