Search results

Journal Article (4)

1. 1.
   MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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. 2.
   MPG.PuRe

   DOI
   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)
3. 3.
   MPG.PuRe

   DOI
   Journal Article

   Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2) (2019)
4. 4.
   MPG.PuRe

   DOI
   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)

Meeting Abstract (2)

1. 5.
   MPG.PuRe

   DOI
   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)
2. 6.
   MPG.PuRe

   DOI
   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)