☰

Tristan Bereau - Publications

Affiliations: 
Max Planck Institute for Polymer Research Mainz 
Tree Info Similar researchers PubMed Report error

62 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Scheffler M, Aeschlimann M, Albrecht M, Bereau T, Bungartz HJ, Felser C, Greiner M, Groß A, Koch CT, Kremer K, Nagel WE, Scheidgen M, Wöll C, Draxl C. FAIR data enabling new horizons for materials research. Nature. 604: 635-642. PMID 35478233 DOI: 10.1038/s41586-022-04501-x  0.407
2021 Mondal P, Cazade PA, Das AK, Bereau T, Meuwly M. Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry. B. PMID 34559531 DOI: 10.1021/acs.jpcb.1c05423  0.758
2021 Rudzinski JF, Kloth S, Wörner S, Pal T, Kremer K, Bereau T, Vogel M. Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33592598 DOI: 10.1088/1361-648X/abe6e1  0.533
2020 Rudzinski JF, Bereau T. Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics. 153: 214110. PMID 33291905 DOI: 10.1063/5.0031249  0.314
2020 Liu C, Brandenburg JG, Valsson O, Kremer K, Bereau T. Free-energy landscape of polymer-crystal polymorphism. Soft Matter. PMID 33000842 DOI: 10.1039/D0Sm01342K  0.524
2020 Girard M, Bereau T. Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal. PMID 32814063 DOI: 10.1016/J.Bpj.2020.07.024  0.305
2020 Rauer C, Bereau T. Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics. 153: 014101. PMID 32640817 DOI: 10.1063/5.0012230  0.303
2020 Scherer C, Scheid R, Andrienko D, Bereau T. Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation. PMID 32282206 DOI: 10.1021/Acs.Jctc.9B01256  0.37
2020 Centi A, Dutta A, Parekh SH, Bereau T. Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal. PMID 32075746 DOI: 10.1016/J.Bpj.2020.01.039  0.439
2020 Hoffmann C, Centi A, Menichetti R, Bereau T. Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data. 7: 51. PMID 32054852 DOI: 10.1038/S41597-020-0391-0  0.455
2020 Koch AHR, Morsbach S, Bereau T, Leveque G, Butt HJ, Deserno M, Landfester K, Fytas G. Probing Nanoparticle-Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry. B. PMID 31951417 DOI: 10.1021/Acs.Jpcb.9B10469  0.583
2019 Bause M, Wittenstein T, Kremer K, Bereau T. Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review. E. 100: 060103. PMID 31962494 DOI: 10.1103/Physreve.100.060103  0.561
2019 Wörner SJ, Bereau T, Kremer K, Rudzinski JF. Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. The Journal of Chemical Physics. 151: 244110. PMID 31893905 DOI: 10.1063/1.5131105  0.551
2019 Kanekal KH, Bereau T. Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics. 151: 164106. PMID 31675850 DOI: 10.1063/1.5119101  0.357
2019 Hoffmann C, Menichetti R, Kanekal KH, Bereau T. Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review. E. 100: 033302. PMID 31639967 DOI: 10.1103/Physreve.100.033302  0.333
2019 Menichetti R, Kanekal KH, Bereau T. Drug-Membrane Permeability across Chemical Space. Acs Central Science. 5: 290-298. PMID 30834317 DOI: 10.1021/Acscentsci.8B00718  0.38
2019 Rudzinski JF, Radu M, Bereau T. Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics. 150: 024102. PMID 30646696 DOI: 10.1063/1.5064808  0.358
2019 Girard M, Ehlen A, Shakya A, Bereau T, de la Cruz MO. Hoobas: A highly object-oriented builder for molecular dynamics Computational Materials Science. 167: 25-33. DOI: 10.1016/J.Commatsci.2019.05.003  0.332
2019 Menichetti R, Kanekal KH, Bereau T. Investigating Drug-Membrane Permeability across Chemical Compound Space using High-Throughput Coarse-Grained Simulations Biophysical Journal. 116: 318a. DOI: 10.1016/J.Bpj.2018.11.1721  0.335
2018 Bereau T, Rudzinski JF. Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters. 121: 256002. PMID 30608819 DOI: 10.1103/Physrevlett.121.256002  0.429
2018 Bereau T, DiStasio RA, Tkatchenko A, von Lilienfeld OA. Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics. 148: 241706. PMID 29960330 DOI: 10.1063/1.5009502  0.369
2018 Rudzinski JF, Bereau T. Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models. The Journal of Chemical Physics. 148: 204111. PMID 29865838 DOI: 10.1063/1.5025125  0.469
2018 Morsbach S, Gonella G, Mailänder V, Wegner S, Wu S, Weidner T, Berger R, Koynov K, Vollmer D, Encinas N, Kuan SL, Bereau T, Kremer K, Weil T, Bonn M, et al. Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions. Angewandte Chemie (International Ed. in English). PMID 29663610 DOI: 10.1002/Anie.201712448  0.479
2018 Morsbach S, Gonella G, Mailänder V, Wegner S, Wu S, Weidner T, Berger R, Koynov K, Vollmer D, Encinas N, Kuan SL, Bereau T, Kremer K, Weil T, Bonn M, et al. Engineering von Proteinen an Oberflächen: Von komplementärer Charakterisierung zu Materialoberflächen mit maßgeschneiderten Funktionen Angewandte Chemie. 130: 12806-12830. DOI: 10.1002/Ange.201712448  0.412
2018 Liu C, Kremer K, Bereau T. Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations Advanced Theory and Simulations. 1: 1800024. DOI: 10.1002/Adts.201800024  0.516
2017 Menichetti R, Kanekal KH, Kremer K, Bereau T. In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics. 147: 125101. PMID 28964031 DOI: 10.1063/1.4987012  0.596
2017 Menichetti R, Kremer K, Bereau T. Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications. PMID 28870809 DOI: 10.1016/J.Bbrc.2017.08.095  0.635
2017 Franz J, Bereau T, Pannwitt S, Anbazhagan V, Lehr A, Nubbemeyer U, Dietz U, Bonn M, Weidner T, Schneider D. Nitrated fatty acids modulate the physical properties of model membranes and the structure of transmembrane proteins. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28504864 DOI: 10.1002/Chem.201702041  0.351
2017 Menichetti R, Kanekal K, Kremer K, Bereau T. High-Throughput Thermodynamics of Drug-Membrane Interactions from Multiscale Simulations Biophysical Journal. 112: 140a. DOI: 10.1016/J.Bpj.2016.11.773  0.616
2017 Rudzinski JF, Kremer K, Bereau T. Characterization of Coarse-Grained Helix-Coil Transition Kinetics using Markov State Models Biophysical Journal. 112: 194a. DOI: 10.1016/J.Bpj.2016.11.1074  0.609
2016 El Hage K, Bereau T, Jakobsen S, Meuwly M. Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation. PMID 27158892 DOI: 10.1021/Acs.Jctc.6B00202  0.768
2016 Bereau T, Kremer K. Protein-Backbone Thermodynamics across the Membrane Interface. The Journal of Physical Chemistry. B. PMID 27138459 DOI: 10.1021/Acs.Jpcb.6B03682  0.629
2016 Rudzinski JF, Kremer K, Bereau T. Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information. The Journal of Chemical Physics. 144: 051102. PMID 26851901 DOI: 10.1063/1.4941455  0.645
2016 Rudzinski JF, Bereau T. Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields European Physical Journal: Special Topics. 1-17. DOI: 10.1140/Epjst/E2016-60114-5  0.467
2016 Bereau T, Andrienko D, Kremer K. Research Update: Computational materials discovery in soft matter Apl Materials. 4. DOI: 10.1063/1.4943287  0.523
2016 Xiao Q, Chen Y, Bereau T, Shi Y. An in-silico walker Chemical Physics Letters. 659: 6-9. DOI: 10.1016/J.Cplett.2016.06.019  0.306
2016 Rudzinski JF, Kremer K, Bereau T. Improved Kinetics of Molecular Simulations using Biased Markov State Models Biophysical Journal. 110: 523a. DOI: 10.1016/J.Bpj.2015.11.2800  0.649
2015 Bereau T, Bennett WF, Pfaendtner J, Deserno M, Karttunen M. Folding and insertion thermodynamics of the transmembrane WALP peptide. The Journal of Chemical Physics. 143: 243127. PMID 26723612 DOI: 10.1063/1.4935487  0.673
2015 Bereau T, Andrienko D, von Lilienfeld OA. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation. 11: 3225-33. PMID 26575759 DOI: 10.1021/Acs.Jctc.5B00301  0.376
2015 Bereau T, Kremer K. Automated parametrization of the coarse-grained Martini force field for small organic molecules. Journal of Chemical Theory and Computation. 11: 2783-91. PMID 26575571 DOI: 10.1021/Acs.Jctc.5B00056  0.591
2015 Cazade PA, Tran H, Bereau T, Das AK, Kläsi F, Hamm P, Meuwly M. Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics. 142: 212415. PMID 26049435 DOI: 10.1063/1.4916630  0.768
2015 Jakobsen S, Bereau T, Meuwly M. Multipolar force fields and their effects on solvent dynamics around simple solutes. The Journal of Physical Chemistry. B. 119: 3034-45. PMID 25584801 DOI: 10.1021/Jp508052Q  0.624
2015 Bereau T, Deserno M. Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange. The Journal of Membrane Biology. 248: 395-405. PMID 25311530 DOI: 10.1007/S00232-014-9738-9  0.695
2015 Jakobsen S, Bereau T, Meuwly M. Multipolar force fields and their effects on solvent dynamics around simple solutes Journal of Physical Chemistry B. 119: 3034-3045. DOI: 10.1021/jp508052q  0.476
2015 Bereau T. Multi-timestep Integrator for the Modified Andersen Barostat Physics Procedia. 68: 7-15. DOI: 10.1016/J.Phpro.2015.07.101  0.324
2015 Bereau T, Deserno M. Transmembrane-Peptide Structure Formation from Coarse-Grained Simulations Biophysical Journal. 108: 247a-248a. DOI: 10.1016/J.Bpj.2014.11.1370  0.671
2014 Bereau T, von Lilienfeld OA. Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion. The Journal of Chemical Physics. 141: 034101. PMID 25053295 DOI: 10.1063/1.4885339  0.363
2014 Cazade PA, Bereau T, Meuwly M. Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water. The Journal of Physical Chemistry. B. 118: 8135-47. PMID 24684636 DOI: 10.1021/Jp5011692  0.58
2014 Bereau T, Wang ZJ, Deserno M. More than the sum of its parts: coarse-grained peptide-lipid interactions from a simple cross-parametrization. The Journal of Chemical Physics. 140: 115101. PMID 24655203 DOI: 10.1063/1.4867465  0.623
2014 Cazade PA, Bereau T, Meuwly M. Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water Journal of Physical Chemistry B. 118: 8135-8147. DOI: 10.1021/jp5011692  0.385
2013 Bereau T, Kramer C, Meuwly M. Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 5450-9. PMID 26592281 DOI: 10.1021/Ct400803F  0.716
2013 Kramer C, Bereau T, Spinn A, Liedl KR, Gedeck P, Meuwly M. Deriving static atomic multipoles from the electrostatic potential Journal of Chemical Information and Modeling. 53: 3410-3417. PMID 24303949 DOI: 10.1021/Ci400548W  0.655
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations. The Journal of Physical Chemistry. B. 117: 5460-71. PMID 23560873 DOI: 10.1021/Jp400593C  0.714
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations Journal of Physical Chemistry B. 117: 5460-5471. DOI: 10.1021/jp400593c  0.644
2013 Bereau T, Kramer C, Meuwly M. Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations Journal of Chemical Theory and Computation. 9: 5450-5459. DOI: 10.1021/ct400803f  0.675
2012 Bereau T, Globisch C, Deserno M, Peter C. Coarse-Grained and Atomistic Simulations of the Salt-Stable Cowpea Chlorotic Mottle Virus (SS-CCMV) Subunit 26-49: β-Barrel Stability of the Hexamer and Pentamer Geometries. Journal of Chemical Theory and Computation. 8: 3750-8. PMID 26593018 DOI: 10.1021/Ct200888U  0.668
2011 Bereau T, Deserno M, Bachmann M. Structural basis of folding cooperativity in model proteins: insights from a microcanonical perspective. Biophysical Journal. 100: 2764-72. PMID 21641322 DOI: 10.1016/J.Bpj.2011.03.056  0.664
2011 Bereau T, Wang Z, Deserno M. High-Resolution, Solvent-Free Coarse-Grained Model for Protein-Lipid Interactions Biophysical Journal. 100: 640a. DOI: 10.1016/J.Bpj.2010.12.3676  0.674
2010 Bereau T, Bachmann M, Deserno M. Interplay between secondary and tertiary structure formation in protein folding cooperativity. Journal of the American Chemical Society. 132: 13129-31. PMID 20822175 DOI: 10.1021/Ja105206W  0.664
2010 Bereau T, Bachmann M, Deserno M. Identifying Two-State Transitions by Microcanonical Analysis: Coarse-Grained Simulations of Helical Peptides Biophysical Journal. 98: 634a. DOI: 10.1016/J.Bpj.2009.12.3470  0.639
2009 Bereau T, Deserno M. Generic coarse-grained model for protein folding and aggregation. The Journal of Chemical Physics. 130: 235106. PMID 19548767 DOI: 10.1063/1.3152842  0.638
2009 Bereau T, Swendsen RH. Optimized convergence for multiple histogram analysis Journal of Computational Physics. 228: 6119-6129. DOI: 10.1016/J.Jcp.2009.05.011  0.356
Show low-probability matches.