Publications | T. Bereau
Journal Article (43)
1.
Journal Article
153 (1), 014101 (2020)
Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 2.
Journal Article
6 (20), eaaz4301 (2020)
Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 3.
Journal Article
118 (6), pp. 1321 - 1332 (2020)
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 4.
Journal Article
7 (1), 51 (2020)
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 5.
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 6.
Journal Article
119 (5), pp. 892 - 899 (2020)
Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 7.
Journal Article
16 (42), pp. 9683 - 9692 (2020)
Free-energy landscape of polymer-crystal polymorphism. Soft Matter 8.
Journal Article
153 (21), 0031249 (2020)
Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics 9.
Journal Article
16 (5), pp. 3194 - 3204 (2020)
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation 10.
Journal Article
100 (6), 060103 (2019)
Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review E 11.
Journal Article
151 (16), 164106 (2019)
Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 12.
Journal Article
Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
13.
Journal Article
167, pp. 25 - 33 (2019)
Hoobas: A highly object-oriented builder for molecular dynamics. Computational Materials Science 14.
Journal Article
100 (3), 033302 (2019)
Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 15.
Journal Article
5 (2), pp. 290 - 298 (2019)
Drug-Membrane Permeability across Chemical Space. ACS Central Science 16.
Journal Article
150 (2), 024102 (2019)
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics 17.
Journal Article
29 (24), 1809112 (2019)
Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 18.
Journal Article
151 (24), 244110 (2019)
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. The Journal of Chemical Physics 19.
Journal Article
148 (24), 241706 (2018)
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics 20.
Journal Article
121 (25), 256002 (2018)
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters