List of works - Tristan Bereau

Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics

article

An in-silico walker

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

article

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

scientific article published on 01 January 2019

Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity

scientific article published on August 2015

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

scientific article

Coarse-grained conformational surface hopping: Methodology and transferability

scientific article published on 01 December 2020

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

scientific article published on February 2016

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

scientific article published on 11 April 2014

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

Controlled exploration of chemical space by machine learning of coarse-grained representations

scientific article published on 01 September 2019

Deriving static atomic multipoles from the electrostatic potential

scientific article published on 5 December 2013

Designing exceptional gas-separation polymer membranes using machine learning

scientific article published on 15 May 2020

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

scientific article published on 01 December 2019

Drug-Membrane Permeability across Chemical Space

scientific article published on 08 January 2019

Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane

scientific article published in September 2017

Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions

scientific article published on 30 August 2018

Engineering von Proteinen an Oberflächen: Von komplementärer Charakterisierung zu Materialoberflächen mit maßgeschneiderten Funktionen

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

scientific article

Folding and insertion thermodynamics of the transmembrane WALP peptide

scientific article published in December 2015

Free-energy landscape of polymer-crystal polymorphism

scientific article published on 01 October 2020

Generic coarse-grained model for protein folding and aggregation.

scientific article published on June 2009

Hydration free energies from kernel-based machine learning: Compound-database bias

scientific article published on 01 July 2020

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

scientific article published on 06 June 2016

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

scientific article published in September 2017

Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force

scientific article published on 04 February 2020

Interplay between secondary and tertiary structure formation in protein folding cooperativity

scientific article published on September 2010

Kernel-based machine learning for efficient simulations of molecular liquids

scientific article published on 13 April 2020

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

scientific article published on 20 November 2013

Microscopic reweighting for nonequilibrium steady-state dynamics

scientific article published on 01 December 2019

Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

scientific article published on 13 February 2020

More than the sum of its parts: coarse-grained peptide-lipid interactions from a simple cross-parametrization.

scientific article published on March 2014

Multi-timestep Integrator for the Modified Andersen Barostat

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

scientific article published on 28 January 2015

Nitrated fatty acids modulate the physical properties of model membranes and the structure of transmembrane proteins.

scientific article

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

scientific article published on 01 June 2018

Optimized convergence for multiple histogram analysis

Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations

Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics

scientific article published on 29 January 2020

Protein-Backbone Thermodynamics across the Membrane Interface.

scientific article

Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms

scientific article published on 06 August 2020

Research Update: Computational materials discovery in soft matter

Resolution limit of data-driven coarse-grained models spanning chemical space

scientific article published on 01 October 2019

Scoring multipole electrostatics in condensed-phase atomistic simulations

scientific article

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

scientific article published on June 2015

Structural basis of folding cooperativity in model proteins: insights from a microcanonical perspective.

scientific article

Structural-Kinetic-Thermodynamic Relationships Identified from Physics-based Molecular Simulation Models

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

scientific article published on 01 May 2018

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

Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion ⬇️

scientific article published on July 2014

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. ⬇️

scientific article published in July 2015

List of works by Tristan Bereau

Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics

An in-silico walker

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

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

Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity

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

Coarse-grained conformational surface hopping: Methodology and transferability

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

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

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

Controlled exploration of chemical space by machine learning of coarse-grained representations

Deriving static atomic multipoles from the electrostatic potential

Designing exceptional gas-separation polymer membranes using machine learning

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

Drug-Membrane Permeability across Chemical Space

Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane

Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions

Engineering von Proteinen an Oberflächen: Von komplementärer Charakterisierung zu Materialoberflächen mit maßgeschneiderten Funktionen

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

Folding and insertion thermodynamics of the transmembrane WALP peptide

Free-energy landscape of polymer-crystal polymorphism

Generic coarse-grained model for protein folding and aggregation.

Hydration free energies from kernel-based machine learning: Compound-database bias

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

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

Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force

Interplay between secondary and tertiary structure formation in protein folding cooperativity

Kernel-based machine learning for efficient simulations of molecular liquids

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

Microscopic reweighting for nonequilibrium steady-state dynamics

Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

More than the sum of its parts: coarse-grained peptide-lipid interactions from a simple cross-parametrization.

Multi-timestep Integrator for the Modified Andersen Barostat

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

Nitrated fatty acids modulate the physical properties of model membranes and the structure of transmembrane proteins.

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

Optimized convergence for multiple histogram analysis

Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations

Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics

Protein-Backbone Thermodynamics across the Membrane Interface.

Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms

Research Update: Computational materials discovery in soft matter

Resolution limit of data-driven coarse-grained models spanning chemical space

Scoring multipole electrostatics in condensed-phase atomistic simulations

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

Structural basis of folding cooperativity in model proteins: insights from a microcanonical perspective.

Structural-Kinetic-Thermodynamic Relationships Identified from Physics-based Molecular Simulation Models

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

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

Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion ⬇️

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. ⬇️