Molecular Simulation, Volume 47, Issue 13 (2021)

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Molecular Simulation, Volume 47, Issue 13 (2021)

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Articles

Article
Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations
Caihua Yu, Kui Hu, Yujing Chen, Wengang Zhang, Yan Chen & Rong Chang
Pages: 1037-1049
Published online: 30 Jun 2021
AbstractforCompatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations | Full Text | References | PDF (4.6 MB) | EPUB
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Article
Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism
Wanqiang Liu, Fan Yang, Yuanda Zhang & Hu Zhou
Pages: 1050-1058
Published online: 05 Jul 2021
AbstractforThermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 178 Views
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Article
Single-molecule thermoelectric properties susceptibility to environment molecules
Zainelabideen Yousif Mijbil
Pages: 1059-1065
Published online: 30 Jun 2021
AbstractforSingle-molecule thermoelectric properties susceptibility to environment molecules | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Article
Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study
Muraledharan Shyama & Senthilkumar Lakshmipathi
Pages: 1066-1077
Published online: 07 Jul 2021
AbstractforAdsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
Study of mangal based naphthoquinone derivatives anticancer potential towards chemo-resistance related Never in mitosis gene A-related kinase 2-Insilico approach
K. Archana Vasuki, H. Jemmy Christy, Vivek Chandramohan & Daniel Alex Anand
Pages: 1078-1092
Published online: 28 Jun 2021
AbstractforStudy of mangal based naphthoquinone derivatives anticancer potential towards chemo-resistance related Never in mitosis gene A-related kinase 2-Insilico approach | Full Text | References | PDF (5.3 MB) | EPUB | Supplemental
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Article
Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments
Aimen Aljoundi, Ahmed El Rashedy & Mahmoud E. S. Soliman
Pages: 1093-1103
Published online: 06 Jul 2021
AbstractforComparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
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Article
Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution
Chen Li, Wei Chen, Xuan Lin, Songping Zhang, Yufei Wang, Xianfeng He & Ying Ren
Pages: 1104-1111
Published online: 13 Jul 2021
AbstractforMolecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Filling behaviour of small molecules in the dense medium component of coal: molecular dynamics simulations based on a novel embedded structure model
Lulu Lian, Zhihong Qin, Xiaoqin Yang & Zhe Lin
Pages: 1112-1120
Published online: 22 Jul 2021
AbstractforFilling behaviour of small molecules in the dense medium component of coal: molecular dynamics simulations based on a novel embedded structure model | Full Text | References | PDF (2.4 MB) | EPUB
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