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Tristan Bereau
Tristan Bereau
Professor of Physics, Heidelberg University
E-mailová adresa ověřena na: thphys.uni-heidelberg.de - Domovská stránka
Název
Citace
Citace
Rok
Generic coarse-grained model for protein folding and aggregation
T Bereau, M Deserno
Biophysical Journal 96 (3), 405a, 2009
2452009
Designing exceptional gas-separation polymer membranes using machine learning
JW Barnett, CR Bilchak, Y Wang, BC Benicewicz, LA Murdock, T Bereau, ...
Science advances 6 (20), eaaz4301, 2020
2212020
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
T Bereau, RA DiStasio, A Tkatchenko, OA Von Lilienfeld
The Journal of chemical physics 148 (24), 2018
1972018
FAIR data enabling new horizons for materials research
M Scheffler, M Aeschlimann, M Albrecht, T Bereau, HJ Bungartz, C Felser, ...
Nature 604 (7907), 635-642, 2022
1842022
Automated parametrization of the coarse-grained Martini force field for small organic molecules
T Bereau, K Kremer
Journal of chemical theory and computation 11 (6), 2783-2791, 2015
1572015
Transferable atomic multipole machine learning models for small organic molecules
T Bereau, D Andrienko, OA von Lilienfeld
Journal of Chemical Theory and Computation 11 (7), 3225-3233, 2015
1322015
Drug–Membrane Permeability across Chemical Space
R Menichetti, KH Kanekal, T Bereau
ACS Central Science 5 (2), 290-298, 2019
1052019
Kernel-based machine learning for efficient simulations of molecular liquids
C Scherer, R Scheid, D Andrienko, T Bereau
Journal of chemical theory and computation 16 (5), 3194-3204, 2020
652020
Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations
T Bereau, C Kramer, M Meuwly
Journal of Chemical Theory and Computation 9 (12), 5450-5459, 2013
632013
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders
YB Varolgüneş, T Bereau, JF Rudzinski
Machine Learning: Science and Technology 1 (1), 015012, 2020
622020
Interplay between secondary and tertiary structure formation in protein folding cooperativity
T Bereau, M Bachmann, M Deserno
Journal of the American Chemical Society 132 (38), 13129-13131, 2010
572010
Engineering proteins at interfaces: from complementary characterization to material surfaces with designed functions
S Morsbach, G Gonella, V Mailänder, S Wegner, S Wu, T Weidner, ...
Angewandte Chemie International Edition 57 (39), 12626-12648, 2018
532018
Folding and insertion thermodynamics of the transmembrane WALP peptide
T Bereau, WF Bennett, J Pfaendtner, M Deserno, M Karttunen
The Journal of Chemical Physics 143 (24), 2015
512015
More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization
T Bereau, ZJ Wang, M Deserno
The Journal of chemical physics 140 (11), 2014
492014
Optimized convergence for multiple histogram analysis
T Bereau, RH Swendsen
Journal of Computational Physics 228 (17), 6119-6129, 2009
492009
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force
R Menichetti, KH Kanekal, K Kremer, T Bereau
The Journal of Chemical Physics 147 (12), 125101, 2017
442017
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
M Stieffenhofer, M Wand, T Bereau
Machine Learning: Science and Technology 1 (4), 045014, 2020
422020
Research Update: Computational materials discovery in soft matter
T Bereau, D Andrienko, K Kremer
APL Materials 4 (5), 2016
422016
Structural Basis of Folding Cooperativity in Model Proteins: Insights from a Microcanonical Perspective
T Bereau, M Deserno, M Bachmann
Biophysical Journal 100 (11), 2764-2772, 2011
372011
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information
JF Rudzinski, K Kremer, T Bereau
The Journal of Chemical Physics 144 (5), 2016
362016
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Články 1–20