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

  • M. Elstner (a1) (a2), D. Porezag (a1), G. Seifert (a1), Th. Frauenheim (a1) and S. Suhai (a2)...

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.

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References

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

  • M. Elstner (a1) (a2), D. Porezag (a1), G. Seifert (a1), Th. Frauenheim (a1) and S. Suhai (a2)...

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