about
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.Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange.Nitrated fatty acids modulate the physical properties of model membranes and the structure of transmembrane proteins.Structural basis of folding cooperativity in model proteins: insights from a microcanonical perspective.More than the sum of its parts: coarse-grained peptide-lipid interactions from a simple cross-parametrization.Protein-Backbone Thermodynamics across the Membrane Interface.Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information.Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study.Generic coarse-grained model for protein folding and aggregation.Interplay between secondary and tertiary structure formation in protein folding cooperativity.Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial SelectivityScoring multipole electrostatics in condensed-phase atomistic simulations.Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force.Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane.Folding and insertion thermodynamics of the transmembrane WALP peptide.Deriving static atomic multipoles from the electrostatic potential.Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed FunctionsOptimized convergence for multiple histogram analysisDrug-Membrane Permeability across Chemical SpaceAutomated detection of many-particle solvation states for accurate characterizations of diffusion kineticsNon-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learningStructural-kinetic-thermodynamic relationships identified from physics-based molecular simulation modelsAccurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing DynamicsImpact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase SimulationsAutomated Parametrization of the Coarse-Grained Martini Force Field for Small Organic MoleculesMultipolar Force Fields and Their Effects on Solvent Dynamics around Simple SolutesComputational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in WaterMolecular dynamics trajectories for 630 coarse-grained drug-membrane permeationsControlled exploration of chemical space by machine learning of coarse-grained representationsResolution limit of data-driven coarse-grained models spanning chemical spaceDirect route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlationsProbing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and PlasmonicsMicroscopic reweighting for nonequilibrium steady-state dynamicsDesigning exceptional gas-separation polymer membranes using machine learning
P50
Q30155212-34D52DB6-5515-493F-8CA5-1F7C9259FAA6Q30367786-E2844397-AED0-47D2-95C7-16E81CF66049Q30401963-9FA49102-9713-4670-9158-33F61C058D70Q35051311-D6976316-3F2D-4202-B039-9FEE08499CDCQ37688779-854CE5DC-E1D2-4641-BA76-6E245B842ADFQ39801071-2A2B4D58-704D-4115-BDC3-F29318AB3CDEQ40017907-136971D6-E768-4F07-BA29-2CA66909071CQ40291904-841C112B-D441-4011-A0E7-1CB6E30C3E6AQ40863164-FD7CF1E9-9B4A-4D1E-9947-796792209C2BQ41906347-379D7168-3082-4307-908E-D6AD445193DBQ42421877-7EE9C91C-94AC-4F9A-9744-B5FF7E9A5413Q42767775-75A902E6-E8EC-4B90-92FC-A1D2B6B3B91FQ45014935-3B6EE989-B617-4753-959D-73298D7AE63EQ45952941-4BA26A63-72A6-40D4-BCBC-EDE9A4DA8995Q48052727-5532A4DA-48EC-4AF0-8982-C5E08296AB68Q50223467-E9C66699-C6D2-4260-8A72-8796E6D27F51Q50744643-2B5E6E1C-5900-49F7-837A-B55FC2CB0A7DQ51136337-B974B098-FFC7-4FAF-95CE-FA78D5B89848Q57947018-D6B04893-3636-4C1C-BB57-23D640C9FFF9Q59732462-223398F1-F231-4712-BDE3-54E9F41DBEA1Q62698602-73A325E5-0D07-4C13-87A2-3457143E7B37Q62698606-6EBC7119-7FD1-4C3C-A77A-DAB564A9118CQ62698614-6108C2C3-65AB-48B3-BD9A-53EB4371416AQ62698620-2BDCC224-9A91-4121-A21F-8DDE92177EC4Q62698627-1A23B366-E4F8-45D0-9685-B704FEF5BB0EQ62698665-A4473205-D300-44EE-80B2-EFD8FF2EB43CQ62698672-D2D0CD70-C568-4706-BFD5-92E611BE1717Q62698683-DC975F55-2D37-4BE4-A159-27BCE1882FDBQ62698687-35C59AB3-3617-4B03-A165-71AD2FA965A7Q89701300-E237F2F3-E0FE-4D28-8355-20F992624801Q90876494-3DBF08CE-F649-49B6-9BA4-3FCF708D7934Q91058276-A77928E1-5DDF-4B5D-8AD8-26AAD213313EQ92364343-7C57C755-0B90-4CAF-91B3-740EEC46C98BQ92728417-CD141F62-C6E4-440A-ADCC-3C5D5A62AB1EQ92806576-2B699923-A181-440C-86C8-5EDBEC8A63E8Q95643200-9F79E52F-EC4A-416D-91D5-823A3C729012
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Tristan Bereau
@ast
Tristan Bereau
@en
Tristan Bereau
@es
Tristan Bereau
@nl
Tristan Bereau
@sl
type
label
Tristan Bereau
@ast
Tristan Bereau
@en
Tristan Bereau
@es
Tristan Bereau
@nl
Tristan Bereau
@sl
prefLabel
Tristan Bereau
@ast
Tristan Bereau
@en
Tristan Bereau
@es
Tristan Bereau
@nl
Tristan Bereau
@sl
P1053
G-4987-2010
P106
P1153
26634667100
P21
P31
P3829
P496
0000-0001-9945-1271