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Kiran H. Kanekal
Kiran H. Kanekal
Verified email at mpip-mainz.mpg.de
Title
Cited by
Cited by
Year
Drug–membrane permeability across chemical space
R Menichetti, KH Kanekal, T Bereau
ACS central science 5 (2), 290-298, 2019
1022019
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
432017
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
352019
Resolution limit of data-driven coarse-grained models spanning chemical space
KH Kanekal, T Bereau
The Journal of chemical physics 151 (16), 2019
232019
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
192019
Broad chemical transferability in structure-based coarse-graining
KH Kanekal, JF Rudzinski, T Bereau
The Journal of Chemical Physics 157 (10), 2022
82022
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
12019
Characterization of Polymer Semiconductors by Neutron Scattering Techniques
GM Newbloom, K Kanekal, JJ Richards, LD Pozzo
12016
Experimental and computational study of structure and dynamics of bulk conjugated polymer systems
K Kanekal
12016
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 A-FOUNDATION AND ADVANCES 73, C1353-C1353, 2017
2017
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