Publikationen von Kiran Kanekal
Alle Typen
Zeitschriftenartikel (5)
2022
Zeitschriftenartikel
Broad chemical transferability in structure-based coarse-graining. The Journal of Chemical Physics 157 (10), 104102 (2022)
2019
Zeitschriftenartikel
Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 151 (16), 164106 (2019)
Zeitschriftenartikel
Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 100 (3), 033302 (2019)
Zeitschriftenartikel
Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), S. 290 - 298 (2019)
2017
Zeitschriftenartikel
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)
2019
Meeting Abstract
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)
2017
Meeting Abstract
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)
Hochschulschrift - Doktorarbeit (1)
2020
Hochschulschrift - Doktorarbeit
Investigating the Effect of Coarse-Graining on Chemical Compound Space. Dissertation, Johannes Gutenberg-Universität, Mainz (2020)