Search results
Results: 36
Number of items: 36
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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 -
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
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Stieffenhofer, M., Bereau, T., & Wand, M. (2021). Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials, 9(3), Article 031107. https://doi.org/10.1063/5.0039102
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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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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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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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Rauer, C., & Bereau, T. (2020). Hydration free energies from kernel-based machine learning: Compound-database bias. Journal of Chemical Physics, 153(1), Article 014101. https://doi.org/10.1063/5.0012230
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Girard, M., & Bereau, T. (2020). Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal, 119(5), 892-899. https://doi.org/10.1016/j.bpj.2020.07.024
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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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