|15th International Conference on Density Functional Theory and its Applications||
September 9 - 13, 2013
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
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"
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
T. Steinbrecher and M. Elstner
"QM and QM/MM Simulations of Proteins"
Biomolecular Simulations : Methods and Protocols; Methods in Molecular Biology, 924, 2012, Link
M. Gaus , A. Goez , and M. Elstner
"Parametrization and Benchmark of DFTB3 for Organic Molecules"
J. Chem. Theory Comput., 2012, Link to article
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
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
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
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