Publications of Tristan Bereau
All genres
Journal Article (55)
21.
Journal Article
16 (5), pp. 3194 - 3204 (2020)
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation 22.
Journal Article
100 (6), 060103 (2019)
Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review E 23.
Journal Article
151 (16), 164106 (2019)
Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 24.
Journal Article
Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
25.
Journal Article
167, pp. 25 - 33 (2019)
Hoobas: A highly object-oriented builder for molecular dynamics. Computational Materials Science 26.
Journal Article
100 (3), 033302 (2019)
Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 27.
Journal Article
5 (2), pp. 290 - 298 (2019)
Drug-Membrane Permeability across Chemical Space. ACS Central Science 28.
Journal Article
150 (2), 024102 (2019)
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics 29.
Journal Article
29 (24), 1809112 (2019)
Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 30.
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 31.
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 32.
Journal Article
121 (25), 256002 (2018)
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters 33.
Journal Article
1 (7), 1800024 (2018)
Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations. Advanced theory and simulations 34.
Journal Article
498 (2), pp. 282 - 287 (2018)
Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications 35.
Journal Article
57 (39), pp. 12626 - 12648 (2018)
Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions. Angewandte Chemie International Edition 36.
Journal Article
6 (1), 21 (2018)
The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions. Computation 37.
Journal Article
148 (20), 204111 (2018)
Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models. The Journal of Chemical Physics 38.
Journal Article
23 (40), pp. 9690 - 9697 (2017)
Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins. Chemistry – A European Journal 39.
Journal Article
147 (12), 125101 (2017)
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics 40.
Journal Article
4 (5), 053101 (2016)
Research Update: Computational materials discovery in soft matter. APL Materials