Publikationen von Tristan Bereau
Alle Typen
Zeitschriftenartikel (54)
41.
Zeitschriftenartikel
12 (7), S. 3008 - 3019 (2016)
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation 42.
Zeitschriftenartikel
225 (8-9), S. 1373 - 1389 (2016)
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields. European Physical Journal - Special Topics 43.
Zeitschriftenartikel
144 (5), 051102 (2016)
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information. The Journal of Chemical Physics 44.
Zeitschriftenartikel
659, S. 6 - 9 (2016)
An in-silico walker. Chemical Physics Letters 45.
Zeitschriftenartikel
109 (4 ), S. 668 - 669 (2015)
Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity. Biophysical Journal 46.
Zeitschriftenartikel
11 (7), S. 3225 - 3233 (2015)
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation 47.
Zeitschriftenartikel
143 (24), 243127 (2015)
Folding and insertion thermodynamics of the transmembrane WALP peptide. The Journal of Chemical Physics 48.
Zeitschriftenartikel
248 (3), S. 395 - 405 (2015)
Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange. Journal of Membrane Biology 49.
Zeitschriftenartikel
11 (6), S. 2783 - 2791 (2015)
Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules. Journal of Chemical Theory and Computation 50.
Zeitschriftenartikel
142 (21), 212415 (2015)
Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics 51.
Zeitschriftenartikel
119 (7), S. 3034 - 3045 (2015)
Multipolar force fields and their effects on solvent dynamics around simple solutes. The Journal of Physical Chemistry B 52.
Zeitschriftenartikel
141 (3), 034101 (2014)
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion. The Journal of Chemical Physics 53.
Zeitschriftenartikel
140 (11), 115101 (2014)
More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization. The Journal of Chemical Physics 54.
Zeitschriftenartikel
118 (28), S. 8135 - 8147 (2014)
Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water. The Journal of Physical Chemistry B Buchkapitel (1)
55.
Buchkapitel
Data-Driven Methods in Multiscale Modeling of Soft Matter. In: Handbook of Materials Modeling, S. 1 - 12 (Hg. Andreoni, W.; Yip, S.). Springer, Cham (2018)
Meeting Abstract (12)
56.
Meeting Abstract
121, 215a. Cell Press, Cambridge, Mass. (2022)
Imposed and induced asymmetries in membranes. In Biophysical Journal, 57.
Meeting Abstract
120, 382-Pos, S. 79A - 79A. 65th Biophysical Society Annual Meeting, Virtual, Online, 22. Februar 2021 - 26. Februar 2021. Cell Press, Cambridge, Mass. (2021)
Automated Identification of Collective Variables and Metastable States from Molecular Dynamics Data. In Biophysical Journal, 58.
Meeting Abstract
120, 23-Subg, S. 5A - 5A. 65th Biophysical Society Annual Meeting, Virtual, Online, 22. Februar 2021 - 26. Februar 2021. Cell Press, Cambridge, Mass. (2021)
Insights into Regulation of Cell Membranes through Regulated Ensembles. In Biophysical Journal, 59.
Meeting Abstract
258, 105-COMP. ACS Fall National Meeting and Exposition, San Diego, CA, 25. August 2019 - 29. August 2019. (2019)
High-throughput molecular dynamics of drug-membrane thermodynamics. In Abstracts of Papers of the American Chemical Society, 60.
Meeting Abstract
116 (3), 1567-Plat, S. 318A - 318A. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, 02. März 2019 - 06. März 2019. Cell Press, Cambridge, Mass. (2019)
Investigating Drug-Membrane Permeability across Chemical Compound Space using High-Throughput Coarse-Grained Simulations. In Biophysical Journal,