Molecular Simulation, Volume 46, Issue 12 (2020)

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Molecular Simulation, Volume 46, Issue 12 (2020)

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Articles

Article
In silico analysis: structural insights about inter-protofilaments interactions for α-synuclein (50–57) fibrils and its familial mutation
Hakan Alıcı
Pages: 867-878
Published online: 07 Jul 2020
AbstractforIn silico analysis: structural insights about inter-protofilaments interactions for α-synuclein (50–57) fibrils and its familial mutation | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
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Article
Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3
Ahmet Emin Senturk, Ahmet Sinan Oktem & Alp Er S. Konukman
Pages: 879-888
Published online: 05 Jul 2020
AbstractforThermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3 | Full Text | References | PDF (5 MB) | EPUB
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Article
Computer simulation of fullerene polymers interacting with DPPC membrane: patchy functionalised modification and sequence effect
Chen-kun Tu, Wen-jing Xi, Zhuang-lin Shen & Yang-jiang Wu
Pages: 889-897
Published online: 09 Jul 2020
AbstractforComputer simulation of fullerene polymers interacting with DPPC membrane: patchy functionalised modification and sequence effect | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation
Sabir Subedi, Stephen M. Handrigan, Liam S. Morrissey & Sam Nakhla
Pages: 898-904
Published online: 13 Jul 2020
AbstractforMechanical properties of nanocrystalline aluminium: a molecular dynamics investigation | Full Text | References | PDF (2 MB) | EPUB
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Article
Monte-Carlo determination of adiabatic compressibility of hard spheres
A. N. Grigoriev, T. V. Kleshchonok, I. V. Markov & L. A. Bulavin
Pages: 905-910
Published online: 09 Jul 2020
AbstractforMonte-Carlo determination of adiabatic compressibility of hard spheres | Full Text | References | PDF (547 KB) | EPUB
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Article
Effects of Langevin friction and time steps in the molecular dynamics simulation of nanoindentation
Aditya Kavalur, Varun Guduguntla & Woo Kyun Kim
Pages: 911-922
Published online: 16 Jul 2020
AbstractforEffects of Langevin friction and time steps in the molecular dynamics simulation of nanoindentation | Full Text | References | PDF (5.3 MB) | EPUB
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Article
Molecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum
Douglas R. Pratt, Liam S. Morrissey & Sam Nakhla
Pages: 923-931
Published online: 21 Jul 2020
AbstractforMolecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Molecular mechanism of thermal sensitization effect of potential materials for microwave hyperthermia
Kai Yue, Yiang Wei, Xiucheng Jin, Xiaochen Sun & Xinxin Zhang
Pages: 932-941
Published online: 16 Jul 2020
AbstractforMolecular mechanism of thermal sensitization effect of potential materials for microwave hyperthermia | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Catalyst free enantioselective amination via SN2 nucleophilic substitution reaction: a computational study
Amritpal Singh, Chayawan, S. K. Mehta & Kulvinder Singh
Pages: 942-946
Published online: 21 Jul 2020
AbstractforCatalyst free enantioselective amination via SN2 nucleophilic substitution reaction: a computational study | Full Text | References | PDF (865.7 KB) | EPUB
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