Suchergebnisse

Zeitschriftenartikel (4)

1.
Zeitschriftenartikel
Kanekal, K.; Bereau, T.: Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 151 (16), 164106 (2019)
2.
Zeitschriftenartikel
Hoffmann, C.; Menichetti, R.; Kanekal, K.; Bereau, T.: Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 100 (3), 033302 (2019)
3.
Zeitschriftenartikel
Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), S. 290 - 298 (2019)
4.
Zeitschriftenartikel
Menichetti, R.; Kanekal, K.; Kremer, K.; Bereau, T.: In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics 147 (12), 125101 (2017)

Meeting Abstract (2)

5.
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, S. 318A - 318A. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, 02. März 2019 - 06. März 2019. Cell Press, Cambridge, Mass. (2019)
6.
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, S. 140A - 140A. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, 11. Februar 2017 - 15. Februar 2017. Cell Press, Cambridge, Mass. (2017)
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