Search results

Journal Article (45)

41.
Journal Article
Cazade, P. A.; Tran, H.; Bereau, T.; Das, A. K.; Kläsi, F.; Hamm, P.; Meuwly, M.: Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics 142 (21), 212415 (2015)
42.
Journal Article
Jakobsen, S.; Bereau, T.; Meuwly, M.: Multipolar force fields and their effects on solvent dynamics around simple solutes. The Journal of Physical Chemistry B 119 (7), pp. 3034 - 3045 (2015)
43.
Journal Article
Bereau, T.; von Lilienfeld, O. A.: Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion. The Journal of Chemical Physics 141 (3), 034101 (2014)
44.
Journal Article
Bereau, T.; Wang, Z. J.; Deserno, M.: More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization. The Journal of Chemical Physics 140 (11), 115101 (2014)
45.
Journal Article
Cazade, P. A.; Bereau, T.; Meuwly, M.: Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water. The Journal of Physical Chemistry B 118 (28), pp. 8135 - 8147 (2014)

Book Chapter (1)

46.
Book Chapter
Bereau, T.: Data-Driven Methods in Multiscale Modeling of Soft Matter. In: Handbook of Materials Modeling, pp. 1 - 12 (Eds. Andreoni, W.; Yip, S.). Springer, Cham (2018)

Meeting Abstract (8)

47.
Meeting Abstract
Bereau, T.: High-throughput molecular dynamics of drug-membrane thermodynamics. In Abstracts of Papers of the American Chemical Society, 258, 105-COMP. ACS Fall National Meeting and Exposition, San Diego, CA, August 25, 2019 - August 29, 2019. (2019)
48.
Meeting Abstract
Menichetti, R.; Kanekal, K.; Bereau, T.: Investigating Drug-Membrane Permeability across Chemical Compound Space using High-Throughput Coarse-Grained Simulations. In Biophysical Journal, 116 (3), 1567-Plat, p. 318A - 318A. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, March 02, 2019 - March 06, 2019. Cell Press, Cambridge, Mass. (2019)
49.
Meeting Abstract
Rudzinski, J. F.; Bereau, T.: Consistent representation of structural and dynamical properties from coarse-grained simulation models. In Abstracts of Papers of the American Chemical Society, 258, 22-COMP. ACS Fall National Meeting and Exposition, San Diego, CA, August 25, 2019 - August 29, 2019. (2019)
50.
Meeting Abstract
Bereau, T.; Bereau, T.: Computational High-throughput Screening of Drug-Membrane Thermodynamics. In Biophysical Journal, 114 (3), 2754-Plat, p. 557A - 557A. 62nd Annual Meeting of the Biophysical-Society, San Francisco, CA, February 17, 2018 - February 21, 2018. Cell Press, Cambridge, Mass. (2018)
51.
Meeting Abstract
Menichetti, R.; Kanekal, K.; Kremer, K.; Bereau, T.: High-Throughput Thermodynamics of Drug-Membrane Interactions from Multiscale Simulations. In Biophysical Journal, 112 (3), 689-Pos, p. 140A - 140A. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, February 11, 2017 - February 15, 2017. Cell Press, Cambridge, Mass. (2017)
52.
Meeting Abstract
Rudzinski, J. F.; Kremer, K.; Bereau, T.: Characterization of Coarse-Grained Helix-Coil Transition Kinetics using Markov State Models. In Biophysical Journal, 112 (3), 958-Pos, pp. 194A - 194A . 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, February 11, 2017 - February 15, 2017. Cell Press, Cambridge, Mass. (2017)
53.
Meeting Abstract
Rudzinski, J. F.; Kremer, K.; Bereau, T.: Improved Kinetics of Molecular Simulations using Biased Markov State Models. In Biophysical Journal, 110 (3), pp. 523A - 523A . Cell Press, Cambridge, Mass. (2016)
54.
Meeting Abstract
Bereau, T.; Deserno, M.: Transmembrane-Peptide Structure Formation from Coarse-Grained Simulations. In Biophysical Journal, 108 (2), 1251-Pos, pp. 247A - 248A . Cell Press, Cambridge, Mass. (2015)
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