Kiran H. Kanekal
Kiran H. Kanekal
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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), 125101, 2017
Drug–Membrane Permeability across Chemical Space
R Menichetti, KH Kanekal, T Bereau
ACS central science 5 (2), 290-298, 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
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
Resolution limit of data-driven coarse-grained models spanning chemical space
KH Kanekal, T Bereau
The Journal of chemical physics 151 (16), 164106, 2019
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
Investigating the Effect of Coarse-Graining on Chemical Compound Space
K Kanekal
Johannes Gutenberg-Universitšt Mainz, 2020
Drug-membrane permeabilities across chemical space
R Menichetti, K Kanekal, T Bereau
APS 2019, R21. 001, 2019
Computational high-throughput screening of drug-membrane thermodynamics
R Menichetti, KH Kanekal, K Kremer, T Bereau
APS 2018, S20. 006, 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
Structure and dynamics of conjugated polymers from scattering and simulations
LD Pozzo, K Kanekal, C Wolf, Y Yimer, Y Xi
Foundations of Crystallography 70, C1353, 2017
Section II: Microstructure of Semiconducting Polymers Chapter 5: Characterization of Polymer Semiconductors by Neutron Scattering Techniques
GM Newbloom, K Kanekal, JJ Richards, LD Pozzo
Semiconducting Polymers, 163-186, 2016
Experimental and Computational Study of Structure and Dynamics of Bulk Conjugated Polymer Systems
K Kanekal
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