Molecular Simulation, Volume 46, Issue 5 (2020)

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Molecular Simulation, Volume 46, Issue 5 (2020)

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Articles

Article
Size and shape dependent thermal properties of rutile TiO2 nanoparticles: a molecular dynamics simulation study
Hadi Alizadeh, Matin Alsadat Mostaan, Nader Malih & Jamal Davoodi
Pages: 341-349
Published online: 31 Jan 2020
AbstractforSize and shape dependent thermal properties of rutile TiO2 nanoparticles: a molecular dynamics simulation study | Full Text | References | PDF (1.7 MB) | EPUB
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Article
The kinetic study of the methane oxidation reaction catalyzed by transition metal oxides RuO/RhO/PdO
Hongxia Liu, Ling Fu & Chaozheng He
Pages: 350-355
Published online: 06 Dec 2019
AbstractforThe kinetic study of the methane oxidation reaction catalyzed by transition metal oxides RuO/RhO/PdO | Full Text | References | PDF (1.3 MB) | EPUB
  • 208 Views
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Article
Molecular dynamic simulation of defect-driven rotary system based on a triple-walled carbon nanotube and graphene
Xiaotian Lin & Qiang Han
Pages: 356-361
Published online: 19 Dec 2019
AbstractforMolecular dynamic simulation of defect-driven rotary system based on a triple-walled carbon nanotube and graphene | Full Text | References | PDF (2.1 MB) | EPUB
  • 167 Views
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Article
An 𝒪(n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries
Xiankun Xu, Ben Xu & Peiwen Li
Pages: 362-374
Published online: 07 Jan 2020
AbstractforAn 𝒪(n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries | Full Text | References | PDF (1.6 MB) | EPUB
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Article
A new position in α-RbAg4I5 at room temperature by molecular dynamics simulations
J. C. Burbano, H. Correa & D. Peña Lara
Pages: 375-379
Published online: 06 Jan 2020
AbstractforA new position in α-RbAg4I5 at room temperature by molecular dynamics simulations | Full Text | References | PDF (829.1 KB) | EPUB
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Article
Molecular dynamics simulation of the mechanical properties of CNT-polyoxymethylene composite with a reactive forcefield
Khayrul Islam, Sourav Saha & A. K. M. Masud
Pages: 380-387
Published online: 14 Jan 2020
AbstractforMolecular dynamics simulation of the mechanical properties of CNT-polyoxymethylene composite with a reactive forcefield | Full Text | References | PDF (1.9 MB) | EPUB
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Article
Adsorption analysis and mechanical characteristics of carbon nanotubes under physisorption of biological molecules in an aqueous environment using molecular dynamics simulations
S. Ajori, A. Ameri & R. Ansari
Pages: 388-397
Published online: 14 Jan 2020
AbstractforAdsorption analysis and mechanical characteristics of carbon nanotubes under physisorption of biological molecules in an aqueous environment using molecular dynamics simulations | Full Text | References | PDF (3.3 MB) | EPUB
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Article
Selectivity of Bedaquiline reacting with different polypeptide chains. Theoretical approach
Marlene Bosquez, Lioudmila Fomina & Roberto Salcedo
Pages: 398-407
Published online: 17 Jan 2020
AbstractforSelectivity of Bedaquiline reacting with different polypeptide chains. Theoretical approach | Full Text | References | PDF (2.8 MB) | EPUB
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Article
The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier
Rabeeh Khorrampour, Heidar Raissi, Hosien Shaki, Ali Morsali & Hasan Hashemzadeh
Pages: 408-418
Published online: 03 Feb 2020
AbstractforThe scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
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Article
Utilising capsid proteins of poliovirus to design a multi-epitope based subunit vaccine by immunoinformatics approach
Nitin Bohra, Santanu Sasidharan, Shweta Raj, S. N. Balaji & Prakash Saudagar
Pages: 419-428
Published online: 03 Feb 2020
AbstractforUtilising capsid proteins of poliovirus to design a multi-epitope based subunit vaccine by immunoinformatics approach | Full Text | References | PDF (2.1 MB) | EPUB
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