The SCC-DFTB method and its application to biological systems |
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Authors: | M Elstner |
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Institution: | (1) Deptartment of Theoretical Physics, University of Paderborn, D-33098 Paderborn, Germany;(2) Deptartment of Molecular Biophysics, German Cancer Research Center, D-69115 Heidelberg, Germany |
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Abstract: | The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy expression. Here, we review in detail the application of SCC-DFTB to biological systems and several extensions of the original formalism. The biological systems discussed turn out to be a challenge for DFT due to the occurrence of weak binding forces and charge transfer problems, both of which are not properly described by recent DFT-GGA functionals. Possible solutions and alternative strategies are presented and the role of SCC-DFTB in a general quantum chemical approach to biological systems is discussed |
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Keywords: | DFT SCC-DFTB Dispersion interaction QM/MM Excited states TD- Hydrogen bonds Proton transfer |
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