Search results
Results: 36
Number of items: 36
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Bereau, T. (2021). Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering, 29(2), Article 023001. https://doi.org/10.1088/1361-651X/abd042 -
Mondal, P., Cazade, P.-A., Das, A. K., Bereau, T., & Meuwly, M. (2021). Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. Journal of Physical Chemistry B, 125(39), 10928-10938. https://doi.org/10.1021/acs.jpcb.1c05423
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Bause, M., & Bereau, T. (2021). Reweighting non-equilibrium steady-state dynamics along collective variables. Journal of Chemical Physics, 154(13), Article 134105. https://doi.org/10.1063/5.0042972
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Centi, A., Dutta, A., Parekh, S. H., & Bereau, T. (2020). Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal, 118(6), 1321-1332. https://doi.org/10.1016/j.bpj.2020.01.039
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Scherer, C., Scheid, R., Andrienko, D., & Bereau, T. (2020). Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation, 16(5), 3194-3204. https://doi.org/10.1021/acs.jctc.9b01256
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Rudzinski, J. F., & Bereau, T. (2020). Coarse-grained conformational surface hopping: Methodology and transferability. Journal of Chemical Physics, 153(21), Article 214110. https://doi.org/10.1063/5.0031249
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Liu, C., Brandenburg, J. G., Valsson, O., Kremer, K., & Bereau, T. (2020). Free-energy landscape of polymer-crystal polymorphism. Soft Matter, 16(42), 9683-9692. https://doi.org/10.1039/d0sm01342k
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Koch, A. H. R., Morsbach, S., Bereau, T., Lévêque, G., Butt, H.-J., Deserno, M., Landfester, K., & Fytas, G. (2020). Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The journal of Physical Chemistry. B, 124(5), 742-750. https://doi.org/10.1021/acs.jpcb.9b10469
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Varolgünes, Y. B., Bereau, T., & Rudzinski, J. F. (2020). Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology, 1(1), Article 015012. https://doi.org/10.1088/2632-2153/ab80b7
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