| Drug–membrane permeability across chemical space R Menichetti, KH Kanekal, T Bereau ACS central science 5 (2), 290-298, 2019 | 84 | 2019 |
| In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force R Menichetti, KH Kanekal, K Kremer, T Bereau The Journal of Chemical Physics 147 (12), 2017 | 41 | 2017 |
| Assessment of molecular dynamics simulations for amorphous poly (3-hexylthiophene) using neutron and X-ray scattering experiments CM Wolf, KH Kanekal, YY Yimer, M Tyagi, S Omar-Diallo, V Pakhnyuk, ... Soft matter 15 (25), 5067-5083, 2019 | 33 | 2019 |
| Resolution limit of data-driven coarse-grained models spanning chemical space KH Kanekal, T Bereau The Journal of chemical physics 151 (16), 2019 | 22 | 2019 |
| Controlled exploration of chemical space by machine learning of coarse-grained representations C Hoffmann, R Menichetti, KH Kanekal, T Bereau Physical Review E 100 (3), 033302, 2019 | 18 | 2019 |
| Broad chemical transferability in structure-based coarse-graining KH Kanekal, JF Rudzinski, T Bereau The Journal of Chemical Physics 157 (10), 2022 | 8 | 2022 |
| Investigating Drug-Membrane Permeability across Chemical Compound Space using High-Throughput Coarse-Grained Simulations R Menichetti, KH Kanekal, T Bereau Biophysical Journal 116 (3), 318a, 2019 | 1 | 2019 |
| Characterization of Polymer Semiconductors by Neutron Scattering Techniques GM Newbloom, K Kanekal, JJ Richards, LD Pozzo | 1 | 2016 |
| Experimental and computational study of structure and dynamics of bulk conjugated polymer systems K Kanekal | 1 | 2016 |
| Investigating the Effect of Coarse-Graining on Chemical Compound Space KH Kanekal Johannes Gutenberg-Universität Mainz, 2020 | | 2020 |
| Drug-membrane permeabilities across chemical space R Menichetti, K Kanekal, T Bereau APS March Meeting Abstracts 2019, R21. 001, 2019 | | 2019 |
| Computational high-throughput screening of drug-membrane thermodynamics R Menichetti, KH Kanekal, K Kremer, T Bereau APS March Meeting Abstracts 2018, S20. 006, 2018 | | 2018 |
| High-Throughput Thermodynamics of Drug-Membrane Interactions from Multiscale Simulations R Menichetti, K Kanekal, K Kremer, T Bereau Biophysical Journal 112 (3), 140a, 2017 | | 2017 |
| Structure and dynamics of conjugated polymers from scattering and simulations LD Pozzo, K Kanekal, C Wolf, Y Yimer, Y Xi Acta Crystallographica Section A: Foundations and Advances 73, C1353-C1353, 2017 | | 2017 |
