Publications | Dept. Kremer

Pachong, S. M.; Chubak, I.; Kremer, K.; Smrek, J.: Melts of nonconcatenated rings in spherical confinement. The Journal of Chemical Physics 153 (6), 064903 (2020)

Rauer, C.; Bereau, T.: Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 153 (1), 014101 (2020)

Liu, W.; Kotadiya, N. B.; Blom, P.; Wetzelaer, G.-J.; Andrienko, D.: Molecular Origin of Balanced Bipolar Transport in Neat Layers of the Emitter CzDBA. Advanced Materials Technologies (2020)

Zhao, Y.; Cieplak, M.: Proteins at curved fluid–fluid interfaces in a coarse-grained model. Journal of Physics: Condensed Matter 32 (40), 404003 (2020)

Baun, A.; Wang, Z.; Morsbach, S.; Qiu, Z.; Narita, A.; Fytas, G.; Müllen, K.: Rigidification of poly(p-phenylene)s through ortho-phenyl substitution. Macromolecules 53 (14), pp. 5756 - 5762 (2020)

Fiorentini, R.; Kremer, K.; Potestio, R.: Ligand-protein interactions in lysozyme investigated through a dual-resolution model. Proteins: Structure, Function, and Bioinformatics 88 (10), pp. 1351 - 1360 (2020)

Zhao, Y.; Cortes-Huerto, R.; Kremer, K.; Rudzinski, J. F.: Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model. The Journal of Physical Chemistry B 124 (20), pp. 4097 - 4113 (2020)

Heidari, M.; Kremer, K.; Golestanian, R.; Potestio, R.; Cortes Huerto, R.: Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations. The Journal of Chemical Physics 152 (19), 194104 (2020)

Barnett, W.; Bilchak, C. R.; Wang, Y.; Benicewicz, B. C.; Murdock, L. A.; Bereau, T.; Kumar, S. K.: Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 6 (20), eaaz4301 (2020)

Kumari, K.; Dünweg, B.; Padinhateeri, R.; Prakash , J. R.: Computing 3D Chromatin Configurations from Contact Probability Maps by Inverse Brownian Dynamics. Biophysical Journal 118 (9), pp. 2193 - 2208 (2020)

Zhang, K.; Wang, Z.; Marszalek, T.; Borkowski, M.; Fytas, G.; Blom, P.; Pisula, W.: Key role of the meniscus shape in crystallization of organic semiconductors during meniscus-guided coating. Materials Horizons 7 (6), pp. 1631 - 1640 (2020)

Cang, Y.; Wang, Z.; Bishop, C.; Yu, L.; Ediger, M. D.; Fytas, G.: Extreme Elasticity Anisotropy in Molecular Glasses. Advanced Functional Materials, 2001481 (2020)

Centi, A.; Dutta, A.; Parekh, S. H.; Bereau, T.: Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 118 (6), pp. 1321 - 1332 (2020)

Zhao, Y.; Singh, M. K.; Kremer, K.; Cortes-Huerto, R.; Mukherji, D.: Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures? Macromolecules 53 (6), pp. 2101 - 2110 (2020)

Wehner, J.; Baumeier, B.: Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory. New Journal of Physics 22 (3), 033033 (2020)

Joshi, B.; Zielbauer, B. I.; Vilgis, T. A.: Comparative Study on Mixing Behavior of Binary Mixtures of Cocoa Butter/Tristearin (CB/TS) and Cocoa Butter/Coconut Oil (CB/CO). Foods 9 (3), 327 (2020)

Mukherji, D.; Marques, C. M.; Kremer, K.: Smart Responsive Polymers: Fundamentals and Design Principles. Annual Review of Condensed Matter Physics ; Annual Reviews , Palo Alto, Calif. 11, pp. 271 - 299 (2020)

Hoffmann, C.; Centi, A.; Menichetti, R.; Bereau, T.: Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 7 (1), 51 (2020)

Koch, A. H. R.; Morsbach, S.; Bereau, T.; Lévêque, G.; Butt, H.-J.; Deserno, M.; Landfester, K.; Fytas, G.: Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry B 124 (5), pp. 742 - 750 (2020)

Martínez, M.; Cooper, C. D.; Poma, A. B.; Guzman, H. V.: Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach. Journal of Chemical Information and Modeling 60 (2), pp. 974 - 981 (2020)