Publikationen von Tristan Bereau
Alle Typen
Zeitschriftenartikel (54)
1.
Zeitschriftenartikel
Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science (2022)
2.
Zeitschriftenartikel
125 (19), S. 10928 - 10938 (2021)
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry B 3.
Zeitschriftenartikel
154 (24), 244114 (2021)
Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 4.
Zeitschriftenartikel
120 (12), S. 2370 - 2373 (2021)
Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal 5.
Zeitschriftenartikel
120 (12), S. 2436 - 2443 (2021)
Finite-size transitions in complex membranes. Biophysical Journal 6.
Zeitschriftenartikel
33 (22), 224001 (2021)
Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics: Condensed Matter 7.
Zeitschriftenartikel
154 (13), 134105 (2021)
Reweighting non-equilibrium steady-state dynamics along collective variables. The Journal of Chemical Physics 8.
Zeitschriftenartikel
11 (4), 254 (2021)
The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes 9.
Zeitschriftenartikel
9 (3), 031107 (2021)
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials 10.
Zeitschriftenartikel
29 (2), 023001 (2021)
Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering 11.
Zeitschriftenartikel
153 (1), 014101 (2020)
Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 12.
Zeitschriftenartikel
6 (20), eaaz4301 (2020)
Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 13.
Zeitschriftenartikel
1 (1), 015012 (2020)
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology 14.
Zeitschriftenartikel
118 (6), S. 1321 - 1332 (2020)
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 15.
Zeitschriftenartikel
7 (1), 51 (2020)
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 16.
Zeitschriftenartikel
124 (5), S. 742 - 750 (2020)
Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry B 17.
Zeitschriftenartikel
119 (5), S. 892 - 899 (2020)
Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 18.
Zeitschriftenartikel
16 (42), S. 9683 - 9692 (2020)
Free-energy landscape of polymer-crystal polymorphism. Soft Matter 19.
Zeitschriftenartikel
153 (21), 0031249 (2020)
Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics 20.
Zeitschriftenartikel
16 (5), S. 3194 - 3204 (2020)
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation