| Publikationen | | "Optimizing the accuracy and efficiency of fast hierarchical multipole expansions for MD simulations"
Konstantin Lorenzen, Magnus Schwörer, Philipp Tröster, Simon Mates, and Paul Tavan
J. Chem. Theory Comput. 8, 3628-3636 (2012). Details
"Electronic excitations in long polyenes revisited"
Maximilian Schmidt and Paul Tavan
J. Chem. Phys.136, 124309 (2012). Details
"Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First Principles Molecular Dynamics"
Joost VandeVondele, Philipp Tröster, Paul Tavan, and Gerald Mathias
J. Phys. Chem. A 116 2466–2474 (2012). Details
"DFT/MM description of flavin IR spectra in BLUF domains"
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Phys. Chem. B 115, 11239–11253 (2011). Details
"Diphenyl-pyrazole derived compounds increase survival time of mice after prion infection"
Fabienne Leidel, Martin Eiden, Markus Geissen, Hans A. Kretzschmar, Armin Giese, Thomas Hirschberger, Paul Tavan, Hermann M. Schätzl, and Martin H. Groschup
Antimicrob. Agents and Chemother. 55, 4774–4781 (2011). Details
"From high-throughput cell culture screening to mouse model: Identification of new inhibitor classes against prion disease"
Markus Geissen, Fabienne Leidel, Martin Eiden,Thomas Hirschberger, Christine Fast, Uwe Bertsch, Paul Tavan, Armin Giese, Hans A. Kretzschmar, Hermann M. Schätzl, and Martin H. Groschup
ChemMedChem 6, 1928 – 1937 (2011). Details
"IR spectra of flavins in solution:
DFT/MM description of redox effects"
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Phys. Chem. B 115, 2117–2123 (2011). Details
"Density functional theory combined with molecular mechanics: The infrared spectra of flavin in solution."
Benjamin Rieff, Gerald Mathias, Sebastian Bauer, and Paul Tavan
Photochem. Photobiol. 87: 511–523 (2011). Details
"Spectroscopic polarizable force field for amide groups in polypeptides"
Bernhard Schropp, Christoph Wichmann, and Paul Tavan
J. Phys. Chem. B 114, 6740–6750 (2010). Details
"Relaxation time prediction for a light switchable peptide by molecular dynamics"
Robert Denschlag, Wolfgang J. Schreier, Benjamin Rieff, Tobias E. Schrader, Florian O. Koller, Luis Moroder, Wolfgang Zinth, and Paul Tavan
Phys. Chem. Chem. Phys.12, 6204-6218 (2010) Details
Liste mit allen 112 Publikationen
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