Molecular Simulation, Volume 45, Issue 8 (2019)

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Molecular Simulation, Volume 45, Issue 8 (2019)

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Articles

Article
Intrinsically disordered regions mediate macromolecular assembly of the Slit diaphragm proteins associated with Nephrotic syndrome
Sandeep K. Mulukala Narasimha, Prajna Parimita Kar, Ramakrishna Vadrevu & Anil K. Pasupulati
Pages: 603-613
Published online: 30 Jan 2019
AbstractforIntrinsically disordered regions mediate macromolecular assembly of the Slit diaphragm proteins associated with Nephrotic syndrome | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
The thermal properties of binary structure sI clathrate hydrate from molecular dynamics simulation
Hakime Ghafari & Hossein Mohammadi-Manesh
Pages: 614-622
Published online: 01 Feb 2019
AbstractforThe thermal properties of binary structure sI clathrate hydrate from molecular dynamics simulation | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Article
Structural and electronic properties of chemically modified fullerenes
Manjusha C. Padole & Parag A. Deshpande
Pages: 623-635
Published online: 07 Feb 2019
AbstractforStructural and electronic properties of chemically modified fullerenes | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Theoretical insights into the metal chelating and antimicrobial properties of the chalcone based Schiff bases
C. Pitchumani Violet Mary, R. Shankar & S. Vijayakumar
Pages: 636-645
Published online: 01 Feb 2019
AbstractforTheoretical insights into the metal chelating and antimicrobial properties of the chalcone based Schiff bases | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene
Farrokh Yousefi, Masoumeh Shavikloo & Maryam Mohammadi
Pages: 646-651
Published online: 15 Feb 2019
AbstractforNon-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene | Full Text | References | PDF (1.6 MB) | EPUB
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Article
From a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2
Emmanuel A. Adeniji, Fisayo A. Olotu, Letitia Shunmugam & Mahmoud E. S. Soliman
Pages: 652-665
Published online: 22 Feb 2019
AbstractforFrom a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2 | Full Text | References | PDF (3.9 MB) | EPUB
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Article
Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten
Jinlong Wang, Bingling He, Wei Song & Wenqiang Dang
Pages: 666-671
Published online: 14 Feb 2019
AbstractforEnergetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten | Full Text | References | PDF (1.4 MB) | EPUB
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Article
The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study
A. Hasanzadeh, A. Hamedani, G. Alahyarizadeh, A. Minuchehr & M. Aghaei
Pages: 672-684
Published online: 15 Feb 2019
AbstractforThe role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study | Full Text | References | PDF (3.7 MB) | EPUB
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