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Page 1
Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water.
J Mol Graph Model. 2022 Nov;116:108243. doi: 10.1016/j.jmgm.2022.108243. Epub 2022 Jun 23.
J Mol Graph Model. 2022.
PMID: 35777224
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms.
Shadrack DM, Deogratias G, Kiruri LW, Swai HS, Vianney JM, Nyandoro SS.
Shadrack DM, et al. Among authors: deogratias g.
J Mol Graph Model. 2021 Jun;105:107871. doi: 10.1016/j.jmgm.2021.107871. Epub 2021 Feb 23.
J Mol Graph Model. 2021.
PMID: 33684603
Free PMC article.
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Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
Deogratias G, Seriani N, Pogrebnaya T, Pogrebnoi A.
Deogratias G, et al.
J Mol Graph Model. 2020 Jan;94:107480. doi: 10.1016/j.jmgm.2019.107480. Epub 2019 Oct 23.
J Mol Graph Model. 2020.
PMID: 31683153
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Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.
Shadrack DM, Deogratias G, Kiruri LW, Onoka I, Vianney JM, Swai H, Nyandoro SS.
Shadrack DM, et al. Among authors: deogratias g.
J Mol Model. 2021 Jul 8;27(8):221. doi: 10.1007/s00894-021-04833-x.
J Mol Model. 2021.
PMID: 34236507
Free PMC article.
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Novel Xanthate Complexes for the Size-Controlled Synthesis of Copper Sulfide Nanorods.
Al-Shakban M, Matthews PD, Deogratias G, McNaughter PD, Raftery J, Vitorica-Yrezabal I, Mubofu EB, O'Brien P.
Al-Shakban M, et al. Among authors: deogratias g.
Inorg Chem. 2017 Aug 7;56(15):9247-9254. doi: 10.1021/acs.inorgchem.7b01288. Epub 2017 Jul 19.
Inorg Chem. 2017.
PMID: 28722401
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Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications.
Deogratias G, Al-Qurashi OS, Wazzan N.
Deogratias G, et al.
J Mol Model. 2023 Mar 6;29(4):86. doi: 10.1007/s00894-023-05472-0.
J Mol Model. 2023.
PMID: 36872384
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Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications.
Deogratias G, Al-Qurashi OS, Wazzan N, Pogrebnaya T, Pogrebnoi A.
Deogratias G, et al.
J Mol Model. 2020 Sep 26;26(10):288. doi: 10.1007/s00894-020-04542-x.
J Mol Model. 2020.
PMID: 32980906
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