MPIP Publications

Search results

Journal Article (30)

  1. 1.
    Journal Article
    Menichetti, R.; Bereau, T.: Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
  2. 2.
    Journal Article
    Girard, M.; Ehlen, A.; Shakya, A.; Bereau, T.; De La Cruz, M. O.: Hoobas: A highly object-oriented builder for molecular dynamics. Computational Materials Science 167, pp. 25 - 33 (2019)
  3. 3.
    Journal Article
    Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2) (2019)
  4. 4.
    Journal Article
    Rudzinski, J. F.; Radu, M.; Bereau, T.: Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics 150 (2), 024102 (2019)
  5. 5.
    Journal Article
    Schilling, C.; Mack, T.; Lickfett, S.; Sieste, S.; Ruggeri, F. S.; Šneideris, T.; Dutta, A.; Bereau, T.; Naraghi, R.; Sinske, D. et al.; Knowles, T. P. J.; Synatschke, C. V.; Weil, T.; Knöll, B.: Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 29 (24), 1809112 (2019)
  6. 6.
    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)
  7. 7.
    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)
  8. 8.
    Journal Article
    Liu, C.; Kremer, K.; Bereau, T.: Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations. Advanced theory and simulations 1 (7), 1800024 (2018)
  9. 9.
    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)
  10. 10.
    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)
  11. 11.
    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)
  12. 12.
    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)
  13. 13.
    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)
  14. 14.
    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)
  15. 15.
    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)
  16. 16.
    Journal Article
    Bereau, T.; Andrienko, D.; Kremer, K.: Research Update: Computational materials discovery in soft matter. APL Materials 4 (5), 053101 (2016)
  17. 17.
    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)
  18. 18.
    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)
  19. 19.
    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)
  20. 20.
    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)
 
loading content
Go to Editor View