Publications | T. Bereau
Journal Article (55)
1.
Journal Article
604 (7907), pp. 635 - 642 (2022)
FAIR data enabling new horizons for materials research. Nature 2.
Journal Article
Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science (2022)
3.
Journal Article
125 (19), pp. 10928 - 10938 (2021)
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry B 4.
Journal Article
154 (24), 244114 (2021)
Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 5.
Journal Article
120 (12), pp. 2370 - 2373 (2021)
Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal 6.
Journal Article
120 (12), pp. 2436 - 2443 (2021)
Finite-size transitions in complex membranes. Biophysical Journal 7.
Journal Article
33 (22), 224001 (2021)
Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics: Condensed Matter 8.
Journal Article
154 (13), 134105 (2021)
Reweighting non-equilibrium steady-state dynamics along collective variables. The Journal of Chemical Physics 9.
Journal Article
11 (4), 254 (2021)
The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes 10.
Journal Article
9 (3), 031107 (2021)
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials 11.
Journal Article
29 (2), 023001 (2021)
Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering 12.
Journal Article
153 (1), 014101 (2020)
Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 13.
Journal Article
6 (20), eaaz4301 (2020)
Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 14.
Journal Article
1 (1), 015012 (2020)
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology 15.
Journal Article
118 (6), pp. 1321 - 1332 (2020)
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 16.
Journal Article
7 (1), 51 (2020)
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 17.
Journal Article
124 (5), pp. 742 - 750 (2020)
Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry B 18.
Journal Article
119 (5), pp. 892 - 899 (2020)
Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 19.
Journal Article
16 (42), pp. 9683 - 9692 (2020)
Free-energy landscape of polymer-crystal polymorphism. Soft Matter 20.
Journal Article
153 (21), 0031249 (2020)
Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics