Molecular Simulation, Volume 48, Issue 14 (2022)

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Molecular Simulation, Volume 48, Issue 14 (2022)

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Articles

Article
Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations
Thao T. Nguyen & Vinh V. Le
Pages: 1223-1230
Published online: 24 May 2022
AbstractforTensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations | Full Text | References | PDF (2.8 MB) | EPUB
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Article
First-principles calculations to investigate structural phase transformation to semi-conductor–metal transition and their impact on optical properties in lead titanium oxynitrate
S. S. A. Gillani, Iqra Ahmed, I. Zeba, M. Shakil & Riaz Ahmad
Pages: 1231-1239
Published online: 31 May 2022
AbstractforFirst-principles calculations to investigate structural phase transformation to semi-conductor–metal transition and their impact on optical properties in lead titanium oxynitrate | Full Text | References | PDF (2.5 MB) | EPUB
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Article
Deciphering the structural and functional impact of Q657L mutation in NLRC4 using computational methods
Chai Teng Chear, Adiratna Mat Ripen & Saharuddin Bin Mohamad
Pages: 1240-1255
Published online: 30 May 2022
AbstractforDeciphering the structural and functional impact of Q657L mutation in NLRC4 using computational methods | Full Text | References | PDF (5.7 MB) | EPUB | Supplemental
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Article
Influences of grain size and twin boundary on the tensile properties of nanocrystalline face-centered cubic Cu50Ni50 alloy
Anh-Son Tran
Pages: 1256-1268
Published online: 28 May 2022
AbstractforInfluences of grain size and twin boundary on the tensile properties of nanocrystalline face-centered cubic Cu50Ni50 alloy | Full Text | References | PDF (5.9 MB) | EPUB
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Article
Using PD-L1 full-length structure, enhanced induced fit docking and molecular dynamics simulations for structural insights into inhibition of PD-1/PD-L1 interaction by small-molecule ligands
Viktor A. Urban, Polina S. Nazarenko, Stanislav A. Perepechko & Valery G. Veresov
Pages: 1269-1283
Published online: 31 May 2022
AbstractforUsing PD-L1 full-length structure, enhanced induced fit docking and molecular dynamics simulations for structural insights into inhibition of PD-1/PD-L1 interaction by small-molecule ligands | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
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Article
Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil
Mohammad Yousefi, Mehdi Salehi Rad, Romina Shakibazadeh, Leila Ghodrati & Mehrdad Ataie Kachoie
Pages: 1284-1292
Published online: 15 Jun 2022
AbstractforSimulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane
Phoom Chumponanomakun, Jitti Niramitranon, Phoom Chairatana & Prapasiri Pongprayoon
Pages: 1293-1303
Published online: 28 Jun 2022
AbstractforMolecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
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Article
The effects of potential model of CO2 on its bulk phase properties and adsorption on surfaces and in pores
Xiu Liu, Allan Hua Heng Sim & Chunyan Fan
Pages: 1304-1314
Published online: 15 Jun 2022
AbstractforThe effects of potential model of CO2 on its bulk phase properties and adsorption on surfaces and in pores | Full Text | References | PDF (2.3 MB) | EPUB
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