Molecular Simulation, Volume 49, Issue 8 (2023)

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Molecular Simulation, Volume 49, Issue 8 (2023)

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Research Articles

Article
Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study
Yogendra Kumar & Upendra Natarajan
Pages: 743-757
Published online: 23 Mar 2023
AbstractforStructure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
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Article
Insights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation
Liang Junxi, Qi Bomiao, Lu Mengmeng, Zhang Fupeng, Ren Fang, Lu Zhibin, Pang Shaofeng, Meng Shujuan, Wang Yanbin & Su Qiong
Pages: 758-768
Published online: 17 Mar 2023
AbstractforInsights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
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Article
Molecular dynamics simulation of surface structure-dependent pyrite wettability in coal flotation
Xin Qi, Haijun Zhang, Xingshun Cong, Jizhu Zhang & Min Li
Pages: 769-777
Published online: 24 Mar 2023
AbstractforMolecular dynamics simulation of surface structure-dependent pyrite wettability in coal flotation | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
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Article
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)
A. El Yousfi, H. Bouda, A. G. El Hachimi, M. A. Arshad, A. El Kenz & A. Benyoussef
Pages: 778-791
Published online: 28 Mar 2023
AbstractforFirst-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt) | Full Text | References | PDF (4.1 MB) | EPUB
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Article
Molecular dynamics simulation on CH4 combustion in CO2/O2/N2 atmosphere subjected to electric field
Junjie Zhou, Zhaochen Sun, Songzhen Tang & Yinsheng Yu
Pages: 792-798
Published online: 06 Apr 2023
AbstractforMolecular dynamics simulation on CH4 combustion in CO2/O2/N2 atmosphere subjected to electric field | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Anti-cancer potentials of aervine validated through in silico molecular docking, dynamics simulations, pharmacokinetic prediction and in vitro assessment of caspase – 3 in SW480 cell line
Ramasamy Srinivasan, Desingu Kamalanathan, Thirumalaisamy Rathinavel, Muhammad Nasir Iqbal & Gnanendra Shanmugam
Pages: 799-815
Published online: 30 Mar 2023
AbstractforAnti-cancer potentials of aervine validated through in silico molecular docking, dynamics simulations, pharmacokinetic prediction and in vitro assessment of caspase – 3 in SW480 cell line | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis
Pallavi Agrawal & Maya S. Nair
Pages: 816-828
Published online: 29 Mar 2023
AbstractforBinding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
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Article
Mechanical stability and microstructural evolution during torsion in pristine and defect nickel nanowires of different orientations: a molecular dynamics simulation study
Krishna Chaitanya Katakam, Ganesh Katakareddi, Kumud Kant Mehta & Natraj Yedla
Pages: 829-844
Published online: 06 Apr 2023
AbstractforMechanical stability and microstructural evolution during torsion in pristine and defect nickel nanowires of different orientations: a molecular dynamics simulation study | Full Text | References | PDF (7.2 MB) | EPUB
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Article
The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study
Dmitry Zakiryanov
Pages: 845-854
Published online: 30 Mar 2023
AbstractforThe physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study | Full Text | References | PDF (1.4 MB) | EPUB
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