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Page 1
Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem.
Sci Rep. 2022 Jan 10;12(1):410. doi: 10.1038/s41598-021-04448-5.
Sci Rep. 2022.
PMID: 35013496
Free PMC article.
Computational evidence of new putative allosteric sites in the acetylcholinesterase receptor.
Moghadam B, Ashouri M, Roohi H, Karimi-Jafari MH.
Moghadam B, et al. Among authors: ashouri m.
J Mol Graph Model. 2021 Sep;107:107981. doi: 10.1016/j.jmgm.2021.107981. Epub 2021 Jul 2.
J Mol Graph Model. 2021.
PMID: 34246109
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Structural insights into the substrate-binding site of main protease for the structure-based COVID-19 drug discovery.
Firouzi R, Ashouri M, Karimi-Jafari MH.
Firouzi R, et al. Among authors: ashouri m.
Proteins. 2022 May;90(5):1090-1101. doi: 10.1002/prot.26318. Epub 2022 Feb 14.
Proteins. 2022.
PMID: 35119780
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Identification of Catechins' Binding Sites in Monomeric Aβ42 through Ensemble Docking and MD Simulations.
Firouzi R, Sowlati-Hashjin S, Chávez-García C, Ashouri M, Karimi-Jafari MH, Karttunen M.
Firouzi R, et al. Among authors: ashouri m.
Int J Mol Sci. 2023 May 3;24(9):8161. doi: 10.3390/ijms24098161.
Int J Mol Sci. 2023.
PMID: 37175868
Free PMC article.
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Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identification.
Ashouri M, Maghari A, Karimi-Jafari MH.
Ashouri M, et al.
Phys Chem Chem Phys. 2015 May 28;17(20):13290-300. doi: 10.1039/c5cp00693g.
Phys Chem Chem Phys. 2015.
PMID: 25920461
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Coping with the anisotropy in the analytical representation of an ab initio potential energy surface for the Cl2 dimer.
Karimi-Jafari MH, Ashouri M, Yeganeh-Jabri A.
Karimi-Jafari MH, et al. Among authors: ashouri m.
Phys Chem Chem Phys. 2009 Jul 21;11(27):5561-8. doi: 10.1039/b900847k.
Phys Chem Chem Phys. 2009.
PMID: 19842472
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