Publikationen von Kiran Kanekal
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Zeitschriftenartikel (5)
Zeitschriftenartikel
Broad chemical transferability in structure-based coarse-graining. The Journal of Chemical Physics 157 (10), 104102 (2022)
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)
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)
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)
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)
Hochschulschrift - Doktorarbeit
Investigating the Effect of Coarse-Graining on Chemical Compound Space. Dissertation, Johannes Gutenberg-Universität, Mainz (2020)