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Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B: structural and reaction pathway analysis.
J Mol Graph Model. 2015 Apr;57:9-19. doi: 10.1016/j.jmgm.2015.01.003. Epub 2015 Jan 14.
J Mol Graph Model. 2015.
PMID: 25622130
Configurational study of amino-functionalized silica surfaces: A density functional theory modeling.
Hozhabr Araghi S, Entezari MH, Sadeghi Googheri MS.
Hozhabr Araghi S, et al. Among authors: sadeghi googheri ms.
J Mol Graph Model. 2015 Jun;59:21-30. doi: 10.1016/j.jmgm.2015.03.006. Epub 2015 Apr 3.
J Mol Graph Model. 2015.
PMID: 25889015
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The effects of fluorine substitution on the chemical properties and inhibitory capacity of Donepezil anti-Alzheimer drug; density functional theory and molecular docking calculations.
Khosravan A, Marani S, Sadeghi Googheri MS.
Khosravan A, et al. Among authors: sadeghi googheri ms.
J Mol Graph Model. 2017 Jan;71:124-134. doi: 10.1016/j.jmgm.2016.11.013. Epub 2016 Nov 25.
J Mol Graph Model. 2017.
PMID: 27914299
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How a crosslinker agent interacts with the β-glucosidase enzyme surface in an aqueous solution: Insight from quantum mechanics calculations and molecular dynamics simulations.
Hozhabr Araghi S, John A, Sadeghi Googheri MS.
Hozhabr Araghi S, et al. Among authors: sadeghi googheri ms.
Colloids Surf B Biointerfaces. 2021 Jul;203:111761. doi: 10.1016/j.colsurfb.2021.111761. Epub 2021 Apr 16.
Colloids Surf B Biointerfaces. 2021.
PMID: 33872829
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