MPIP Publications

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Journal Article (4)

  1. 1.
    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.
    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.
    Journal Article
    Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2) (2019)
  4. 4.
    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.
    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.
    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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