Molecular Simulation, Volume 50, Issue 4 (2024)

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Molecular Simulation, Volume 50, Issue 4 (2024)

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Research Articles

Article
Monte Carlo dynamics simulation of nanoparticles for enhanced oil recovery
Afeez Oluwatobi Yusuff, Beh Hoe Guan, Surajudeen Sikiru, Saba Ayub, Fatai Adisa Wahaab, Mudassir Hassan Yarima & Ahmed Abdullah Almalki
Pages: 247-257
Published online: 19 Dec 2023
AbstractforMonte Carlo dynamics simulation of nanoparticles for enhanced oil recovery | Full Text | References | PDF (3.9 MB) | EPUB
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Article
Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke
Namrata Sangwan, Jitender Singh, Arushi Chauhan, Krishan L. Khanduja & Pramod K. Avti
Pages: 258-273
Published online: 05 Jan 2024
AbstractforMolecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
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Article
Insights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study
Shambo Bhattacharya & Devendra K. Dubey
Pages: 274-286
Published online: 09 Jan 2024
AbstractforInsights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
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Article
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia
Piyush Kumar Yadav, Suchitra Singh & Ajay Kumar Singh
Pages: 287-297
Published online: 17 Jan 2024
AbstractforPharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism
Wijitra Meelua & Jitrayut Jitonnom
Pages: 298-307
Published online: 09 Jan 2024
AbstractforDFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules
Varsha Gautam, Shivani Chaudhary, Jitendra Kumar, Devendra Singh & Devesh Kumar
Pages: 308-321
Published online: 31 Jan 2024
AbstractforQuantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model
Chakravarthi Guntupalli, Mounica Ponugoti, D. S. N. B. K. Prasanth & Narender Malothu
Pages: 322-331
Published online: 25 Jan 2024
AbstractforCerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Carbon structural evolution and interfacial reaction mechanism investigation of the green anode in kneading and baking via ReaxFF-MD and force-biased Monte Carlo
Xiaoshuang Gan, Zhen Yao, Zihan You, Shangyuan Wu, Ye Wan & Qifan Zhong
Pages: 332-343
Published online: 15 Feb 2024
AbstractforCarbon structural evolution and interfacial reaction mechanism investigation of the green anode in kneading and baking via ReaxFF-MD and force-biased Monte Carlo | Full Text | References | PDF (4.4 MB) | EPUB
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