|
Shared metadata for data-centric materials science
|
Ghiringhelli, Baldauf, Bereau, Brockhauser, Carbogno, Chamanara, Cozzini, Curtarolo, Draxl, Dwaraknath, Fekete, Kermode, Koch, Kühbach, Ladines, Lambrix, Himmer, Levchenko, Oliveira, Michalchuk, Miller, Onat, Pavone, Pizzi, Regler, Rignanese, Schaarschmidt, Scheidgen, Schneidewind, Sheveleva, Su, Usvyat, Valsson, Wöll, Scheffler
|
Sci Data 10 (2023)
|
2023-09-14
|
|
Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptides
|
Kaygisiz, Rauch-Wirth, Dutta, Yu, Nagata, Bereau, Münch, Synatschke, Weil
|
Nat Commun 14 (2023)
|
2023-08-23
|
|
Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics
|
Mohr, Van Der Mast, Bereau
|
J. Chem. Theory Comput. None (2023)
|
2023-07-03
|
|
Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings
|
Kaygisiz, Dutta, Rauch-Wirth, Synatschke, Münch, Bereau, Weil
|
Biomater. Sci. None (2023)
|
2023-06-15
|
|
Induced asymmetries in membranes
|
Girard, Bereau
|
Biophysical Journal 122 (2022)
|
2022-12-06
|
|
Identifying Sequential Residue Patterns in Bitter and Umami Peptides
|
Dutta, Bereau, Vilgis
|
ACS Food Sci. Technol. 2 (2022)
|
2022-11-09
|
|
Benchmarking coarse-grained models of organic semiconductors via deep backmapping
|
Stieffenhofer, Scherer, May, Bereau, Andrienko
|
Front. Chem. 10 (2022)
|
2022-09-09
|
|
Broad chemical transferability in structure-based coarse-graining
|
Kanekal, Rudzinski, Bereau
|
J. Chem. Phys. 157 (2022)
|
2022-08-12
|
|
CLiB – a novel cardiolipin-binder isolated via data-driven and in vitro screening
|
Kleinwächter, Mohr, Joppe, Hellmann, Bereau, Osiewacz, Schneider
|
RSC Chem. Biol. 3 (2022)
|
2022-06-10
|
|
FAIR data enabling new horizons for materials research
|
Scheffler, Aeschlimann, Albrecht, Bereau, Bungartz, Felser, Greiner, Groß-Klußmann, Koch, Kremer, Nagel, Scheidgen, Wöll, Draxl
|
Nature 604 (2022)
|
2022-04-27
|
|
Data-driven discovery of cardiolipin-selective small molecules by computational active learning
|
Mohr, Shmilovich, Kleinwächter, Schneider, Ferguson, Bereau
|
Chem. Sci. 13 (2022)
|
2022-03-02
|
|
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer
|
Mondal, Cazade, Das, Bereau, Meuwly
|
J. Phys. Chem. B 125 (2021)
|
2021-09-24
|
|
Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)]
|
Dutta, Vreeken, Ghiringhelli, Bereau
|
The Journal of Chemical Physics 155 (2021)
|
2021-07-19
|
|
Data-driven equation for drug–membrane permeability across drugs and membranes
|
Dutta, Vreeken, Ghiringhelli, Bereau
|
The Journal of Chemical Physics 154 (2021)
|
2021-06-29
|
|
Finite-size transitions in complex membranes
|
Girard, Bereau
|
Biophysical Journal 120 (2021)
|
2021-05-04
|
|
Computer simulations of lipid regulation by molecular semigrand canonical ensembles
|
Girard, Bereau
|
Biophysical Journal 120 (2021)
|
2021-05-01
|
|
Reweighting non-equilibrium steady-state dynamics along collective variables
|
Bause, Bereau
|
J. Chem. Phys. 154 (2021)
|
2021-04-01
|
|
The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity
|
Kleinwächter, Pannwitt, Centi, Hellmann, Thines, Bereau, Schneider
|
Membranes 11 (2021)
|
2021-03-31
|
|
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
|
Stieffenhofer, Bereau, Wand
|
APL Materials 9 (2021)
|
2021-03-12
|
|
Dynamical properties across different coarse-grained models for ionic liquids
|
Rudzinski, Kloth, Wörner, Pal, Kremer, Bereau, Vogel
|
J. Phys.: Condens. Matter 33 (2021)
|
2021-02-16
|
|
Coarse-grained conformational surface hopping: Methodology and transferability
|
Rudzinski, Bereau
|
The Journal of Chemical Physics 153 (2020)
|
2020-12-04
|
|
Computational compound screening of biomolecules and soft materials by molecular simulations
|
Bereau
|
Modelling Simul. Mater. Sci. Eng. 29 (2020)
|
2020-12-03
|
|
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
|
Stieffenhofer, Wand, Bereau
|
Mach. Learn.: Sci. Technol. 1 (2020)
|
2020-09-09
|
|
Free-energy landscape of polymer-crystal polymorphism
|
Liu, Brandenburg, Valsson, Kremer, Bereau
|
Soft Matter 16 (2020)
|
2020-09-03
|
|
Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms
|
Girard, Bereau
|
Biophysical Journal 119 (2020)
|
2020-08-06
|
|
Hydration free energies from kernel-based machine learning: Compound-database bias
|
Rauer, Bereau
|
The Journal of Chemical Physics 153 (2020)
|
2020-07-01
|
|
Designing exceptional gas-separation polymer membranes using machine learning
|
Barnett, Bilchak, Wang, Benicewicz, Murdock, Bereau, Kumar
|
Sci. Adv. 6 (2020)
|
2020-05-15
|
|
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
|
Scherer, Scheid, Andrienko, Bereau
|
J. Chem. Theory Comput. 16 (2020)
|
2020-04-13
|
|
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders
|
Bozkurt Varolgunes, Bereau, Rudzinski
|
Mach. Learn.: Sci. Technol. 1 (2020)
|
2020-03-18
|
|
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations
|
Hoffmann, Centi, Menichetti, Bereau
|
Sci Data 7 (2020)
|
2020-02-13
|
|
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force
|
Centi, Dutta, Parekh, Bereau
|
Biophysical Journal 118 (2020)
|
2020-02-05
|
|
Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics
|
Koch, Morsbach, Bereau, Lévêque, Butt, Deserno, Landfester, Fytas
|
J. Phys. Chem. B 124 (2020)
|
2020-01-17
|
|
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations
|
Wörner, Bereau, Kremer, Rudzinski
|
J. Chem. Phys. 151 (2019)
|
2019-12-26
|
|
Microscopic reweighting for nonequilibrium steady-state dynamics
|
Bause, Wittenstein, Kremer, Bereau
|
Phys. Rev. E 100 (2019)
|
2019-12-19
|
|
Resolution limit of data-driven coarse-grained models spanning chemical space
|
Kanekal, Bereau
|
J. Chem. Phys. 151 (2019)
|
2019-10-22
|
|
Controlled exploration of chemical space by machine learning of coarse-grained representations
|
Hoffmann, Menichetti, Kanekal, Bereau
|
Phys. Rev. E 100 (2019)
|
2019-09-04
|
|
Hoobas: A highly object-oriented builder for molecular dynamics
|
Girard, Ehlen, Shakya, Bereau, De La Cruz
|
Computational Materials Science 167 (2019)
|
2019-05-20
|
|
Sequence‐Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons
|
Schilling, Mack, Lickfett, Sieste, Ruggeri, Sneideris, Dutta, Bereau, Naraghi, Sinske, Knowles, Synatschke, Weil, Knöll
|
Adv. Funct. Mater. 29 (2019)
|
2019-04-15
|
|
Revisiting the Meyer-Overton rule for drug-membrane permeabilities
|
Menichetti, Bereau
|
Molecular Physics 117 (2019)
|
2019-04-08
|
|
Drug–Membrane Permeability across Chemical Space
|
Menichetti, Kanekal, Bereau
|
ACS Cent. Sci. 5 (2019)
|
2019-01-09
|
|
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
|
Rudzinski, Radu, Bereau
|
The Journal of Chemical Physics 150 (2019)
|
2019-01-08
|
|
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics
|
Bereau, Rudzinski
|
Phys. Rev. Lett. 121 (2018)
|
2018-12-21
|
|
Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models
|
Rudzinski, Bereau
|
The Journal of Chemical Physics 148 (2018)
|
2018-05-30
|
|
Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations
|
Liu, Kremer, Bereau
|
Adv. Theory Simul. 1 (2018)
|
2018-05-16
|
|
Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions
|
Morsbach, Gonella, Mailänder, Wegner, Wu, Weidner, Berger, Koynov, Vollmer, Encinas, Kuan, Bereau, Kremer, Weil, Bonn, Butt, Landfester
|
Angew. Chem. Int. Ed. 57 (2018)
|
2018-04-17
|
|
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
|
Bereau, Distasio, Tkatchenko, Von Lilienfeld
|
The Journal of Chemical Physics 148 (2018)
|
2018-03-15
|
|
The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions
|
Rudzinski, Bereau
|
Computation 6 (2018)
|
2018-02-27
|
|
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force
|
Menichetti, Kanekal, Kremer, Bereau
|
The Journal of Chemical Physics 147 (2017)
|
2017-09-25
|
|
Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane
|
Menichetti, Kremer, Bereau
|
Biochemical and Biophysical Research Communications 498 (2017)
|
2017-09-07
|
|
Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins
|
Franz, Bereau, Pannwitt, Anbazhagan, Lehr, Nubbemeyer, Dietz, Bonn, Weidner, Schneider
|
Chem. Eur. J. 23 (2017)
|
2017-05-15
|
|
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields
|
Rudzinski, Bereau
|
Eur. Phys. J. Spec. Top. 225 (2016)
|
2016-07-15
|
|
An in-silico walker
|
Xiao, Chen, Bereau, Shi
|
Chemical Physics Letters 659 (2016)
|
2016-06-11
|
|
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations
|
El Hage, Bereau, Jakobsen, Meuwly
|
J. Chem. Theory Comput. 12 (2016)
|
2016-05-09
|
|
Protein-Backbone Thermodynamics across the Membrane Interface
|
Bereau, Kremer
|
J. Phys. Chem. B 120 (2016)
|
2016-05-03
|
|
Research Update: Computational materials discovery in soft matter
|
Bereau, Andrienko, Kremer
|
APL Materials 4 (2016)
|
2016-03-15
|
|
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information
|
Rudzinski, Kremer, Bereau
|
The Journal of Chemical Physics 144 (2016)
|
2016-02-05
|
|
Folding and insertion thermodynamics of the transmembrane WALP peptide
|
Bereau, Bennett, Pfaendtner, Deserno, Karttunen
|
The Journal of Chemical Physics 143 (2015)
|
2015-11-13
|
|
Multi-timestep Integrator for the Modified Andersen Barostat
|
Bereau
|
Physics Procedia 68 (2015)
|
2015-08-28
|
|
Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity
|
Bereau
|
Biophysical Journal 109 (2015)
|
2015-08-18
|
|
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules
|
Bereau, Andrienko, Von Lilienfeld
|
J. Chem. Theory Comput. 11 (2015)
|
2015-05-21
|
|
Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules
|
Bereau, Kremer
|
J. Chem. Theory Comput. 11 (2015)
|
2015-04-28
|
|
Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study
|
Cazade, Tran, Bereau, Das, Kläsi, Hamm, Meuwly
|
The Journal of Chemical Physics 142 (2015)
|
2015-04-07
|
|
Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes
|
Jakobsen, Bereau, Meuwly
|
J. Phys. Chem. B 119 (2015)
|
2015-01-13
|
|
Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange
|
Bereau, Deserno
|
J Membrane Biol 248 (2014)
|
2014-10-13
|
|
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
|
Bereau, Von Lilienfeld
|
The Journal of Chemical Physics 141 (2014)
|
2014-07-16
|
|
Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water
|
Cazade, Bereau, Meuwly
|
J. Phys. Chem. B 118 (2014)
|
2014-03-31
|
|
More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization
|
Bereau, Wang, Deserno
|
The Journal of Chemical Physics 140 (2014)
|
2014-03-18
|
|
Deriving Static Atomic Multipoles from the Electrostatic Potential
|
Kramer, Bereau, Spinn, Liedl, Gedeck, Meuwly
|
J. Chem. Inf. Model. 53 (2013)
|
2013-12-05
|
|
Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations
|
Bereau, Kramer, Meuwly
|
J. Chem. Theory Comput. 9 (2013)
|
2013-11-05
|
|
Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations
|
Bereau, Kramer, Monnard, Nogueira, Ward, Meuwly
|
J. Phys. Chem. B 117 (2013)
|
2013-04-05
|
|
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
|
Bereau, Globisch, Deserno, Peter
|
J. Chem. Theory Comput. 8 (2012)
|
2012-04-23
|
|
Structural Basis of Folding Cooperativity in Model Proteins: Insights from a Microcanonical Perspective
|
Bereau, Deserno, Bachmann
|
Biophysical Journal 100 (2011)
|
2011-06-18
|
|
Interplay between Secondary and Tertiary Structure Formation in Protein Folding Cooperativity
|
Bereau, Bachmann, Deserno
|
J. Am. Chem. Soc. 132 (2010)
|
2010-09-07
|
|
Generic coarse-grained model for protein folding and aggregation
|
Bereau, Deserno
|
The Journal of Chemical Physics 130 (2009)
|
2009-06-18
|
|
Optimized convergence for multiple histogram analysis
|
Bereau, Swendsen
|
Journal of Computational Physics 228 (2009)
|
2009-05-19
|