Publications of Kiran Kanekal

Kanekal, K.; Rudzinski, J. F.; Bereau, T.: Broad chemical transferability in structure-based coarse-graining. The Journal of Chemical Physics 157 (10), 104102 (2022)

Kanekal, K.; Bereau, T.: Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 151 (16), 164106 (2019)

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)

Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), pp. 290 - 298 (2019)

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)

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)

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)

Kanekal, K.: Investigating the Effect of Coarse-Graining on Chemical Compound Space. Dissertation, Johannes Gutenberg-Universität, Mainz (2020)