Molecular Simulation, Volume 48, Issue 5 (2022)

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Molecular Simulation, Volume 48, Issue 5 (2022)

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Articles

Article
Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approach
Rajdeep Ray, Sumit Raosaheb Birangal, Fajeelath Fathima, G. Varadaraj Bhat, Mahadev Rao & G. Gautham Shenoy
Pages: 367-386
Published online: 03 Feb 2022
AbstractforRepurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approach | Full Text | References | PDF (5.8 MB) | EPUB
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Article
Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl­propen-1-one by the density functional theory
M. Amalanathan, M. Sony Michael Mary, M. Latha Beatrice, S. Mary Delphine, H. Marshan Robert, A. R. Twinkle, Zoran Ratkovic & Y. Samson
Pages: 387-402
Published online: 24 Dec 2021
AbstractforSynthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl­propen-1-one by the density functional theory | Full Text | References | PDF (3.3 MB) | EPUB
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Article
Pharmacophore mapping of the crucial mediators of dual inhibitor activity of PanK and PyrG in tuberculosis disease
Murtala A. Ejalonibu, Ahmed A. Elrashedy, Monsurat M. Lawal, Ndumiso N. Mhlongo & Hezekiel M. Kumalo
Pages: 403-416
Published online: 19 Dec 2021
AbstractforPharmacophore mapping of the crucial mediators of dual inhibitor activity of PanK and PyrG in tuberculosis disease | Full Text | References | PDF (4.4 MB) | EPUB
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Article
Porous material adsorbents ZIF-8, ZIF-67, Co/Zn-ZIF and MIL-127(Fe) for separation of H2S from a H2S/CH4 mixture
Tanawut Ploymeerusmee, Wolfhard Janke, Tawun Remsungnen, Supot Hannongbua & Tatiya Chokbunpiam
Pages: 417-426
Published online: 20 Jan 2022
AbstractforPorous material adsorbents ZIF-8, ZIF-67, Co/Zn-ZIF and MIL-127(Fe) for separation of H2S from a H2S/CH4 mixture | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study
Tianwei Mu, Manhong Huang, Gang Chen & Rui Zhang
Pages: 427-437
Published online: 20 Jan 2022
AbstractforTransport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study
Dmitry Olegovich Bokov, Abduladheem Turki Jalil, Forat H. Alsultany, Mustafa Z. Mahmoud, Wanich Suksatan, Supat Chupradit, Maytham T. Qasim & Parvaneh Delir Kheirollahi Nezhad
Pages: 438-447
Published online: 27 Jan 2022
AbstractforRETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study | PDF (4.2 MB)
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Article
Molecular dynamics perspective of condensation over a hybrid wetting surface
Sudipta Paul & Mohammad Nasim Hasan
Pages: 448-461
Published online: 12 Jan 2022
AbstractforMolecular dynamics perspective of condensation over a hybrid wetting surface | Full Text | References | PDF (5.5 MB) | EPUB
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