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Drug-Membrane Permeability across Chemical Space.
ACS Cent Sci. 2019 Feb 27;5(2):290-298. doi: 10.1021/acscentsci.8b00718. Epub 2019 Jan 8.
ACS Cent Sci. 2019.
PMID: 30834317
Free PMC article.
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force.
Menichetti R, Kanekal KH, Kremer K, Bereau T.
Menichetti R, et al. Among authors: kanekal kh.
J Chem Phys. 2017 Sep 28;147(12):125101. doi: 10.1063/1.4987012.
J Chem Phys. 2017.
PMID: 28964031
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Controlled exploration of chemical space by machine learning of coarse-grained representations.
Hoffmann C, Menichetti R, Kanekal KH, Bereau T.
Hoffmann C, et al. Among authors: kanekal kh.
Phys Rev E. 2019 Sep;100(3-1):033302. doi: 10.1103/PhysRevE.100.033302.
Phys Rev E. 2019.
PMID: 31639967
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Resolution limit of data-driven coarse-grained models spanning chemical space.
Kanekal KH, Bereau T.
Kanekal KH, et al.
J Chem Phys. 2019 Oct 28;151(16):164106. doi: 10.1063/1.5119101.
J Chem Phys. 2019.
PMID: 31675850
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Broad chemical transferability in structure-based coarse-graining.
Kanekal KH, Rudzinski JF, Bereau T.
Kanekal KH, et al.
J Chem Phys. 2022 Sep 14;157(10):104102. doi: 10.1063/5.0104914.
J Chem Phys. 2022.
PMID: 36109216
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Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments.
Wolf CM , Kanekal KH , Yimer YY , Tyagi M , Omar-Diallo S , Pakhnyuk V , Luscombe CK , Pfaendtner J , Pozzo LD .
Wolf CM , et al. Among authors: kanekal kh.
Soft Matter. 2019 Jun 26;15(25):5067-5083. doi: 10.1039/c9sm00807a.
Soft Matter. 2019.
PMID: 31183486
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