Tristan Bereau - Dissemin

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All papers authored by Tristan Bereau

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2020 Joseph F. Rudzinski

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, Tristan Bereau

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Coarse-grained conformational surface hopping: Methodology and transferability

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2019 Svenja J. Wörner, Tristan Bereau

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, Joseph F. Rudzinski

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Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

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Joseph F. Rudzinski

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, Marc Radu, Tristan Bereau

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Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics

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2018 Tristan Bereau

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, Robert A. DiStasio

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, Alexandre Tkatchenko, O. Anatole von Lilienfeld

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

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Joseph F. Rudzinski

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, Tristan Bereau

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Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models

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Chan Liu, Kurt Kremer, Tristan Bereau

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Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations

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2017 Joseph F. Rudzinski

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, Tristan Bereau

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The role of conformational entropy in the determination of structural-kinetic relationships for helix-coil transitions

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Roberto Menichetti

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, Kiran H. Kanekal, Kurt Kremer, Tristan Bereau

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In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force

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2016 Qiran Xiao, Yanping Chen, Tristan Bereau

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An in-silico walker

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Tristan Bereau

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, Kurt Kremer

Protein-Backbone Thermodynamics across the Membrane Interface

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Joseph F. Rudzinski

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, Kurt Kremer, Tristan Bereau

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Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information

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Krystel El Hage, Tristan Bereau

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, Sofie Jakobsen, Markus Meuwly

Impact of quadrupolar electrostatics on atoms adjacent to the sigma-hole in condensed-phase simulations

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Joseph F. Rudzinski

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, Tristan Bereau

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Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields

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2015 Tristan Bereau

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Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity

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Tristan Bereau

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, Kurt Kremer

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

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Tristan Bereau

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, Denis Andrienko, O. Anatole von Lilienfeld, O. Anatole von Lilienfeld

Transferable atomic multipole machine learning models for small organic molecules

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Sofie Jakobsen, Tristan Bereau

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, Markus Meuwly

Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes

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Tristan Bereau

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Multi-timestep Integrator for the Modified Andersen Barostat

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2014 Tristan Bereau

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, Markus Deserno

Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange

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Pierre-André Cazade, Tristan Bereau

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, Markus Meuwly

Computational Two-Dimensional Infrared Spectroscopy without Maps:N-Methylacetamide in Water

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