Suchergebnisse

Zeitschriftenartikel (7)

1.
Zeitschriftenartikel
Hoffmann, C.; Centi, A.; Menichetti, R.; Bereau, T.: Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 7 (1), 51 (2020)
2.
Zeitschriftenartikel
Menichetti, R.; Bereau, T.: Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
3.
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)
4.
Zeitschriftenartikel
Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), S. 290 - 298 (2019)
5.
Zeitschriftenartikel
Menichetti, R.; Kremer, K.; Bereau, T.: Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications 498 (2), S. 282 - 287 (2018)
6.
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)
7.
Zeitschriftenartikel
Menichetti, R.; Pelissetto, A.; Randisi, F.: Thermodynamics of star polymer solutions: A coarse-grained study. The Journal of Chemical Physics 146 (24), 244908 (2017)

Meeting Abstract (2)

8.
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)
9.
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)
Zur Redakteursansicht