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 -
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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Girard, M., & Bereau, T. (2021). Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal, 120(12), 2370-2373. https://doi.org/10.1016/j.bpj.2021.04.025
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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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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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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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Hoffmann, C., Centi, A., Menichetti, R., & Bereau, T. (2020). Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data, 7, Article 51. https://doi.org/10.1038/s41597-020-0391-0
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Stieffenhofer, M., Wand, M., & Bereau, T. (2020). Adversarial reverse mapping of equilibrated condensed-phase molecular structures. Machine Learning: Science and Technology, 1(4), Article 045014. https://doi.org/10.1088/2632-2153/abb6d4
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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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