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Journal Article (45)

21.
Journal Article
Bereau, T.; DiStasio, R. A.; Tkatchenko, A.; von Lilienfeld, O. A.: Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics 148 (24), 241706 (2018)
22.
Journal Article
Bereau, T.; Rudzinski, J. F.: Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters 121 (25), 256002 (2018)
23.
Journal Article
Liu, C.; Kremer, K.; Bereau, T.: Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations. Advanced theory and simulations 1 (7), 1800024 (2018)
24.
Journal Article
Menichetti, R.; Kremer, K.; Bereau, T.: Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications 498 (2), pp. 282 - 287 (2018)
25.
Journal Article
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), pp. 12626 - 12648 (2018)
26.
Journal Article
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)
27.
Journal Article
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)
28.
Journal Article
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), pp. 9690 - 9697 (2017)
29.
Journal Article
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)
30.
Journal Article
Bereau, T.; Andrienko, D.; Kremer, K.: Research Update: Computational materials discovery in soft matter. APL Materials 4 (5), 053101 (2016)
31.
Journal Article
Bereau, T.; Kremer, K.: Protein-Backbone Thermodynamics across the Membrane Interface. The Journal of Physical Chemistry B 120 (26), pp. 6391 - 6400 (2016)
32.
Journal Article
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), pp. 3008 - 3019 (2016)
33.
Journal Article
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), pp. 1373 - 1389 (2016)
34.
Journal Article
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)
35.
Journal Article
Xiao, Q. R.; Chen, Y. P.; Bereau, T.; Shi, Y. F.: An in-silico walker. Chemical Physics Letters 659, pp. 6 - 9 (2016)
36.
Journal Article
Bereau, T.: Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity. Biophysical Journal 109 (4 ), pp. 668 - 669 (2015)
37.
Journal Article
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), pp. 3225 - 3233 (2015)
38.
Journal Article
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)
39.
Journal Article
Bereau, T.; Deserno, M.: Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange. Journal of Membrane Biology 248 (3), pp. 395 - 405 (2015)
40.
Journal Article
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), pp. 2783 - 2791 (2015)
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