Molecular Simulation, Volume 48, Issue 13 (2022)

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Molecular Simulation, Volume 48, Issue 13 (2022)

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Articles

Article
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy
Gargi Agrahari & Abhijit Chatterjee
Pages: 1143-1154
Published online: 06 May 2022
AbstractforThermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study
Hüseyin Yıldırım, Tuğba Göcen & Ali Kemal Garip
Pages: 1155-1162
Published online: 10 May 2022
AbstractforMelting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study | Full Text | References | PDF (2 MB) | EPUB
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Article
Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations
Shabbir Muhammad, Afsheen Saba, Rasheed Ahmad Khera, Abdullah. G. Al-Sehemi, H. Algarni, Javed Iqbal, Mohammad Y. Alshahrani & Aijaz Rasool Chaudhry
Pages: 1163-1174
Published online: 14 May 2022
AbstractforVirtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Non-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations
Rui Guo, Yuming Yin, Teng Gao, Shangchao Lin & Lingling Zhao
Pages: 1175-1185
Published online: 13 May 2022
AbstractforNon-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Note on the physical basis of spatially resolved thermodynamic functions
Rasmus A. X. Persson
Pages: 1186-1191
Published online: 13 May 2022
AbstractforNote on the physical basis of spatially resolved thermodynamic functions | Full Text | References | PDF (658.1 KB) | EPUB
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Open Access
Article
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations
Shokouh Rezaei, Filipe Pereira, Vladimir N. Uversky & Yahya Sefidbakht
Pages: 1192-1201
Published online: 19 May 2022
AbstractforMolecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Nucleation of water clusters on functionalised graphite with kinetic Monte Carlo scheme
Shiliang (Johnathan) Tan, D. D. Do & Jia Wei Chew
Pages: 1202-1213
Published online: 23 May 2022
AbstractforNucleation of water clusters on functionalised graphite with kinetic Monte Carlo scheme | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal
Liam S. Morrissey & S. Nakhla
Pages: 1214-1222
Published online: 07 Jun 2022
AbstractforMolecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal | Full Text | References | PDF (2.4 MB) | EPUB
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