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Journal Article (7)

1.
Journal Article
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.
Journal Article
Menichetti, R.; Bereau, T.: Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)
3.
Journal Article
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.
Journal Article
Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), pp. 290 - 298 (2019)
5.
Journal Article
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), pp. 282 - 287 (2018)
6.
Journal Article
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.
Journal Article
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, p. 318A - 318A. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, March 02, 2019 - March 06, 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, p. 140A - 140A. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, February 11, 2017 - February 15, 2017. Cell Press, Cambridge, Mass. (2017)
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