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Tristan Bereau · SciRah

Researcher profile · Semantic Scholar

Tristan Bereau

Heidelberg University

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Tristan Bereau — researcher profile on SciRah

ORCID iD 0000-0001-9945-1271Homepage

h-index: 27
Works: 132
Citations: 2,706

Most-cited papers

Designing exceptional gas-separation polymer membranes using machine learning
J. Barnett, Connor R. Bilchak, Yiwen Wang, B. Benicewicz +3 more
2020Science Advances248 citations Open access
Semantic Scholar
FAIR data enabling new horizons for materials research
Matthias Scheffler, M. Aeschlimann, M. Albrecht, Tristan Bereau +10 more
2022Nature234 citations Open access
Semantic Scholar
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning.
Tristan Bereau, Robert A. DiStasio, A. Tkatchenko, O. V. von Lilienfeld
2017Journal of Chemical Physics169 citations Open access
Semantic Scholar
Drug–Membrane Permeability across Chemical Space
R. Menichetti, K. Kanekal, Tristan Bereau
2018ACS Central Science106 citations Open access
Semantic Scholar
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
Christoph Scherer, R. Scheid, Denis Andrienko, Tristan Bereau
2020Journal of Chemical Theory and Computation63 citations Open access
Semantic Scholar
Shared metadata for data-centric materials science
L. Ghiringhelli, Carsten Baldauf, Tristan Bereau, S. Brockhauser +31 more
2022Scientific Data57 citations Open access
Semantic Scholar
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders
Yasemin Bozkurt Varolgüneş, Tristan Bereau, J. F. Rudzinski
2019Machine Learning: Science and Technology50 citations Open access
Semantic Scholar
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
Marc Stieffenhofer, M. Wand, Tristan Bereau
2020Machine Learning: Science and Technology47 citations Open access
Semantic Scholar
Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions
S. Morsbach, Grazia Gonella, V. Mailänder, S. Wegner +13 more
2018Angewandte Chemie41 citations Open access
Semantic Scholar
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force.
R. Menichetti, K. Kanekal, K. Kremer, Tristan Bereau
2017Journal of Chemical Physics38 citations Open access
Semantic Scholar
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
Marc Stieffenhofer, Tristan Bereau, M. Wand
2021APL Materials36 citations Open access
Semantic Scholar
Research Update: Computational materials discovery in soft matter
Tristan Bereau, Denis Andrienko, K. Kremer
201636 citations Open access
Semantic Scholar
The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity
Isabel S Kleinwächter, Stefanie Pannwitt, A. Centi, N. Hellmann +3 more
2021Membranes35 citations Open access
Semantic Scholar
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations
Christian Hoffmann, A. Centi, R. Menichetti, Tristan Bereau
2020Scientific Data32 citations Open access
Semantic Scholar
Hydration free energies from kernel-based machine learning: Compound-database bias.
C. Rauer, Tristan Bereau
2020Journal of Chemical Physics32 citations Open access
Semantic Scholar
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information.
J. F. Rudzinski, K. Kremer, Tristan Bereau
2016Journal of Chemical Physics31 citations Open access
Semantic Scholar
Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptides
Kübra Kaygisiz, Lena Rauch-Wirth, Arghya Dutta, Xiaoqing Yu +5 more
2023Nature Communications30 citations Open access
Semantic Scholar
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations.
Krystel El-Hage, Tristan Bereau, Sofie Jakobsen, M. Meuwly
2016Journal of Chemical Theory and Computation27 citations Open access
Semantic Scholar
Sequence‐Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons
Corinna Schilling, T. Mack, Selene Lickfett, S. Sieste +10 more
2019Advanced Functional Materials25 citations Open access
Semantic Scholar
Identifying sequential residue patterns in bitter and umami peptides
Arghya Dutta, Tristan Bereau, T. Vilgis
202223 citations Open access
Semantic Scholar
Resolution limit of data-driven coarse-grained models spanning chemical space.
K. Kanekal, Tristan Bereau
2019Journal of Chemical Physics23 citations Open access
Semantic Scholar
Roadmap on data-centric materials science
Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blum +57 more
2024Modelling and Simulation in Materials Science and Engineering22 citations Open access
Semantic Scholar
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
Bálint Máté, François Fleuret, Tristan Bereau
2024Journal of Physical Chemistry Letters22 citations Open access
Semantic Scholar
Data-driven discovery of cardiolipin-selective small molecules by computational active learning
Bernadette Mohr, Kirill Shmilovich, Isabel S Kleinwächter, D. Schneider +2 more
2022Chemical Science22 citations Open access
Semantic Scholar
Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane.
R. Menichetti, K. Kremer, Tristan Bereau
2017Biochemical and Biophysical Research Communications - BBRC20 citations Open access
Semantic Scholar
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields
J. F. Rudzinski, Tristan Bereau
2016The European Physical Journal Special Topics20 citations Open access
Semantic Scholar
Computational compound screening of biomolecules and soft materials by molecular simulations
Tristan Bereau
2020Modelling and Simulation in Materials Science and Engineering19 citations Open access
Semantic Scholar
Inserting small molecules across membrane mixtures: Insight from the potential of mean force
A. Centi, Arghya Dutta, S. Parekh, Tristan Bereau
2019bioRxiv19 citations Open access
Semantic Scholar
Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins.
Johannes Franz, Tristan Bereau, Stefanie Pannwitt, V. Anbazhagan +6 more
2017Chemistry19 citations
Semantic Scholar
Controlled exploration of chemical space by machine learning of coarse-grained representations.
Christian Hoffmann, R. Menichetti, K. Kanekal, Tristan Bereau
2019Physical Review E18 citations Open access
Semantic Scholar
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics.
Tristan Bereau, J. F. Rudzinski
2018Physical Review Letters16 citations Open access
Semantic Scholar
Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations
Chang Liu, K. Kremer, Tristan Bereau
201815 citations Open access
Semantic Scholar
Data-driven equation for drug-membrane permeability across drugs and membranes.
Arghya Dutta, Jilles Vreeken, L. Ghiringhelli, Tristan Bereau
2020Journal of Chemical Physics14 citations Open access
Semantic Scholar
Solvation Free Energies from Neural Thermodynamic Integration
Bálint Máté, François Fleuret, Tristan Bereau
2024Journal of Chemical Physics13 citations Open access
Semantic Scholar
Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings.
Kübra Kaygisiz, Arghya Dutta, Lena Rauch-Wirth, C. Synatschke +3 more
2023Biomaterials Science13 citations Open access
Semantic Scholar
Dynamical properties across different coarse-grained models for ionic liquids
J. F. Rudzinski, Sebastian Kloth, S. Wörner, Tamisra Pal +3 more
2021Journal of Physics: Condensed Matter13 citations Open access
Semantic Scholar
Coarse-grained conformational surface hopping: Methodology and transferability.
J. F. Rudzinski, Tristan Bereau
2020Journal of Chemical Physics13 citations Open access
Semantic Scholar
Broad chemical transferability in structure-based coarse-graining.
K. Kanekal, J. F. Rudzinski, Tristan Bereau
2022Journal of Chemical Physics12 citations Open access
Semantic Scholar
Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics
Amelie H. R. Koch, S. Morsbach, Tristan Bereau, G. Lévêque +4 more
2020Journal of Physical Chemistry B12 citations Open access
Semantic Scholar
Microscopic reweighting for nonequilibrium steady-state dynamics.
Marius Bause, Timon Wittenstein, K. Kremer, Tristan Bereau
2019Physical Review E10 citations Open access
Semantic Scholar
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer.
Padmabati Mondal, Pierre-André Cazade, A. K. Das, Tristan Bereau +1 more
2021Journal of Physical Chemistry B9 citations Open access
Semantic Scholar
Regulating lipid composition rationalizes acyl-tail saturation homeostasis in ectotherms
M. Girard, Tristan Bereau
2019bioRxiv9 citations Open access
Semantic Scholar
Fast Parametrization of Martini3 Models for Fragments and Small Molecules.
Magdalena Szczuka, Gilberto P. Pereira, Luis J. Walter, M. Gueroult +4 more
2025Journal of Chemical Theory and Computation8 citations
Semantic Scholar
Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini Simulations
Tristan Bereau, Luis J. Walter, J. F. Rudzinski
2024Journal of Chemical Information and Modeling8 citations Open access
Semantic Scholar
Free-energy landscape of polymer-crystal polymorphism.
Chang Liu, J. G. Brandenburg, O. Valsson, K. Kremer +1 more
2020Soft Matter8 citations Open access
Semantic Scholar
Revisiting the Meyer-Overton rule for drug-membrane permeabilities
R. Menichetti, Tristan Bereau
2019Molecular Physics8 citations Open access
Semantic Scholar
The role of conformational entropy in the determination of structural-kinetic relationships for helix-coil transitions
J. F. Rudzinski, Tristan Bereau
2017bioRxiv8 citations Open access
Semantic Scholar
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning
G. Gryn’ova, Tristan Bereau, Carolin Müller, Pascal Friederich +4 more
2024Journal of Chemical Information and Modeling7 citations
Semantic Scholar
Reweighting non-equilibrium steady-state dynamics along collective variables.
Marius Bause, Tristan Bereau
2021Journal of Chemical Physics7 citations Open access
Semantic Scholar
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations.
S. Wörner, Tristan Bereau, K. Kremer, J. F. Rudzinski
2019Journal of Chemical Physics7 citations Open access
Semantic Scholar

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