Suchergebnisse

Morsbach, S.; Gonella, G.; Mailänder, V.; Wegner, S.; Wu, S.; Weidner, T.; Berger, R.; Koynov, K.; Vollmer, D.; Encinas, N. et al.; Kuan, S. L.; Bereau, T.; Kremer, K.; Weil, T.; Bonn, M.; Butt, H.-J.; Landfester, K.: Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions. Angewandte Chemie International Edition 57 (39), S. 12626 - 12648 (2018)

Rudzinski, J. F.; Bereau, T.: The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions. Computation 6 (1), 21 (2018)

Rudzinski, J. F.; Bereau, T.: Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models. The Journal of Chemical Physics 148 (20), 204111 (2018)

Franz, J.; Bereau, T.; Pannwitt, S.; Anbazhagan, V.; Lehr, A.; Nubbemeyer, U.; Dietz, U.; Bonn, M.; Weidner, T.; Schneider, D.: Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins. Chemistry – A European Journal 23 (40), S. 9690 - 9697 (2017)

Menichetti, R.; Kanekal, K.; Kremer, K.; Bereau, T.: In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics 147 (12), 125101 (2017)

Bereau, T.; Andrienko, D.; Kremer, K.: Research Update: Computational materials discovery in soft matter. APL Materials 4 (5), 053101 (2016)

Bereau, T.; Kremer, K.: Protein-Backbone Thermodynamics across the Membrane Interface. The Journal of Physical Chemistry B 120 (26), S. 6391 - 6400 (2016)

El Hage, K.; Bereau, T.; Jakobsen, S.; Meuwly, M.: Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation 12 (7), S. 3008 - 3019 (2016)

Rudzinski, J. F.; Bereau, T.: Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields. European Physical Journal - Special Topics 225 (8-9), S. 1373 - 1389 (2016)

Rudzinski, J. F.; Kremer, K.; Bereau, T.: Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information. The Journal of Chemical Physics 144 (5), 051102 (2016)

Xiao, Q. R.; Chen, Y. P.; Bereau, T.; Shi, Y. F.: An in-silico walker. Chemical Physics Letters 659, S. 6 - 9 (2016)

Bereau, T.: Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity. Biophysical Journal 109 (4 ), S. 668 - 669 (2015)

Bereau, T.; Andrienko, D.; von Lilienfeld, O. A.: Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation 11 (7), S. 3225 - 3233 (2015)

Bereau, T.; Bennett, W. F. D.; Pfaendtner, J.; Deserno, M.; Karttunen, M.: Folding and insertion thermodynamics of the transmembrane WALP peptide. The Journal of Chemical Physics 143 (24), 243127 (2015)

Bereau, T.; Deserno, M.: Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange. Journal of Membrane Biology 248 (3), S. 395 - 405 (2015)

Bereau, T.; Kremer, K.: Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules. Journal of Chemical Theory and Computation 11 (6), S. 2783 - 2791 (2015)

Cazade, P. A.; Tran, H.; Bereau, T.; Das, A. K.; Kläsi, F.; Hamm, P.; Meuwly, M.: Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics 142 (21), 212415 (2015)

Jakobsen, S.; Bereau, T.; Meuwly, M.: Multipolar force fields and their effects on solvent dynamics around simple solutes. The Journal of Physical Chemistry B 119 (7), S. 3034 - 3045 (2015)

Bereau, T.; von Lilienfeld, O. A.: Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion. The Journal of Chemical Physics 141 (3), 034101 (2014)

Bereau, T.; Wang, Z. J.; Deserno, M.: More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization. The Journal of Chemical Physics 140 (11), 115101 (2014)