Welcome to the Theoretical Chemical Biology

We are always looking for students interested in research projects or bachelor/master theses.

More information is available here

Upcoming Conferences
Title	Location	Date
15th International Conference on Density Functional Theory and its Applications	Durham, UK	September 9 - 13, 2013

Recent Publications

2013

QM/MM Simulations of Vibrational Spectra

K. Welke, H. C. Watanabe, T. Wolter, M. Gaus and M. Elstner

"QM/MM Simulations of Vibrational Spectra in Bacteriorhodopsin and Channelrhodopsin-2"

Phys. Chem. Chem. Phys., 2013, DOI: 10.1039/C3CP44181D, Link to article

Channelrhodopsin function

H.C. Watanabe, K. Welke, D.J. Sindhikara, P. Hegemann and M. Elstner

"Towards an understanding of channelrhodopsin function: Simulations lead to novel insights of channel mechanism"

J. Mol. Biol. (2013), 425, 1795-1814, Link to article

Rotamer decomposition and protein dynamics

H. C. Watanabe, M. Elstner and T. Steinbrecher

"Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics"

J. Comp. Chem., 2013, 34, 3, 198-205, Link to article

2012

QM and QM/MM Simulations of Proteins

T. Steinbrecher and M. Elstner

"QM and QM/MM Simulations of Proteins"

Biomolecular Simulations : Methods and Protocols; Methods in Molecular Biology, 924, 2012, Link

DFTB3 for Organic Molecules

M. Gaus , A. Goez , and M. Elstner

"Parametrization and Benchmark of DFTB3 for Organic Molecules"

J. Chem. Theory Comput., 2012, Link to article

Improved Electronic Properties from 3rd Order SCC-DFTB

S. Kaminski, M. Gaus and M. Elstner

"Improved Electronic Properties from 3rd Order SCC-DFTB with Cost Efficient Post-SCF Extensions"

J. Phys. Chem. A, 2012, Link to article

Sequential Transport through Molecules

B. Popescu, P. B. Woiczikowski, M. Elstner, and U. Kleinekathöfer

"Time-Dependent View of Sequential Transport through Molecules with Rapidly Fluctuating Bridges"

Phys. Rev. Lett. 109, 176802 (2012), Link to article

Peptide-Lipid Interactions of the Stress-Response Peptide TisB

T. Steinbrecher, S. Prock, J. Reichert, P. Wadhwani, B. Zimpfer, J. Bürck, M. Berditsch, M. Elstner and A. S. Ulrich

"Peptide-Lipid Interactions of the Stress-Response Peptide TisB That Induces Bacterial Persistence"

Biophys. J., 2012, 103, 7, 1460-1469, Link to article

Highly Charged QM Regions

G. Hou, X. Zhu, M. Elstner and Q. Cui

"A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions"

J. Chem. Theory Comput., 2012, 8 (11), pp 4293–4304, Link to article