A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
Schwörer, Magnus, Wichmann, Christoph, Tavan, Paul
Published in The Journal of chemical physics (21.03.2016)
Published in The Journal of chemical physics (21.03.2016)
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Journal Article
DFT/MM Description of Flavin IR Spectra in BLUF Domains
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (29.09.2011)
Published in The journal of physical chemistry. B (29.09.2011)
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Journal Article
Efficiency of exchange schemes in replica exchange
Lingenheil, Martin, Denschlag, Robert, Mathias, Gerald, Tavan, Paul
Published in Chemical physics letters (17.08.2009)
Published in Chemical physics letters (17.08.2009)
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Journal Article
Polarizable Water Models from Mixed Computational and Empirical Optimization
Tröster, Philipp, Lorenzen, Konstantin, Schwörer, Magnus, Tavan, Paul
Published in The journal of physical chemistry. B (15.08.2013)
Published in The journal of physical chemistry. B (15.08.2013)
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IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (10.03.2011)
Published in The journal of physical chemistry. B (10.03.2011)
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Journal Article
Identification of Anti-prion Compounds as Efficient Inhibitors of Polyglutamine Protein Aggregation in a Zebrafish Model
Schiffer, Niclas W., Broadley, Sarah A., Hirschberger, Thomas, Tavan, Paul, Kretzschmar, Hans A., Giese, Armin, Haass, Christian, Hartl, F. Ulrich, Schmid, Bettina
Published in The Journal of biological chemistry (23.03.2007)
Published in The Journal of biological chemistry (23.03.2007)
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Light-triggered β-hairpin folding and unfolding
Schrader, Tobias E, Schreier, Wolfgang J, Cordes, Thorben, Koller, Florian O, Babitzki, Galina, Denschlag, Robert, Renner, Christian, Löweneck, Markus, Dong, Shou-Liang, Moroder, Luis, Tavan, Paul, Zinth, Wolfgang
Published in Proceedings of the National Academy of Sciences - PNAS (02.10.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (02.10.2007)
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Ultrafast Spectroscopy Reveals Subnanosecond Peptide Conformational Dynamics and Validates Molecular Dynamics Simulation
Spörlein, Sebastian, Carstens, Heiko, Satzger, Helmut, Renner, Christian, Behrendt, Raymond, Moroder, Luis, Tavan, Paul, Zinth, Wolfgang, Wachtveitl, Josef
Published in Proceedings of the National Academy of Sciences - PNAS (11.06.2002)
Published in Proceedings of the National Academy of Sciences - PNAS (11.06.2002)
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Journal Article
Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation
Nonella, Marco, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2003)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2003)
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Journal Article
Diphenylpyrazole-Derived Compounds Increase Survival Time of Mice after Prion Infection
LEIDEL, Fabienne, EIDEN, Martin, GEISSEN, Markus, KRETZSCHMAR, Hans A, GIESE, Armin, HIRSCHBERGER, Thomas, TAVAN, Paul, SCHÄTZL, Hermann M, GROSCHUP, Martin H
Published in Antimicrobial Agents and Chemotherapy (01.10.2011)
Published in Antimicrobial Agents and Chemotherapy (01.10.2011)
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Systematic Identification of Antiprion Drugs by High-Throughput Screening Based on Scanning for Intensely Fluorescent Targets
BERTSCH, Uwe, WINKLHOFER, Konstanze F, HIRSCHBERGER, Thomas, BIESCHKE, Jan, WEBER, Petra, HARTL, F. Ulrich, TAVAN, Paul, TATZELT, Jörg, KRETZSCHMAR, Hans A, GIESE, Armin
Published in Journal of Virology (01.06.2005)
Published in Journal of Virology (01.06.2005)
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Structures and Vibrational Frequencies of the Quinones in Rb. sphaeroides Derived by a Combined Density Functional/Molecular Mechanics Approach
Nonella, Marco, Mathias, Gerald, Eichinger, Markus, Tavan, Paul
Published in The journal of physical chemistry. B (09.01.2003)
Published in The journal of physical chemistry. B (09.01.2003)
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Journal Article
A new method to determine the structure of the metal environment in metalloproteins: investigation of the prion protein octapeptide repeat Cu2+ complex
Mentler, Matthias, Weiss, Andreas, Grantner, Klaus, del Pino, Pablo, Deluca, Dominga, Fiori, Stella, Renner, Christian, Klaucke, Wolfram Meyer, Moroder, Luis, Bertsch, Uwe, Kretzschmar, Hans A., Tavan, Paul, Parak, Fritz G.
Published in European biophysics journal (01.03.2005)
Published in European biophysics journal (01.03.2005)
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