Molecular Simulation, Volume 48, Issue 18 (2022)

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Molecular Simulation, Volume 48, Issue 18 (2022)

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Articles

Article
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions
Yongqin Zhang, Hua Yang, Yaguang Sun, Xiangrui Zheng & Yafang Guo
Pages: 1605-1615
Published online: 19 Aug 2022
AbstractforA molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions | Full Text | References | PDF (3.6 MB) | EPUB
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Article
Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies
Lucas J. Gutiérrez, Rodrigo D. Tosso, M. Natalia C. Zarycz, Ricardo D. Enriz & Héctor A. Baldoni
Pages: 1616-1626
Published online: 12 Aug 2022
AbstractforEpitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Article
Concentration-dependent cortisone adsorption and interaction with model lung surfactant monolayer
Mohammad Zohurul Islam, Sheikh I. Hossain, Evelyne Deplazes & Suvash C. Saha
Pages: 1627-1638
Published online: 23 Aug 2022
AbstractforConcentration-dependent cortisone adsorption and interaction with model lung surfactant monolayer | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach
Iqrar Ahmad, Rahul Pawara & Harun Patel
Pages: 1639-1649
Published online: 18 Aug 2022
AbstractforIn silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Article
A polarisable force field for bio-compatible ionic liquids based on amino acids anions
Stefano Russo & Enrico Bodo
Pages: 1650-1659
Published online: 23 Aug 2022
AbstractforA polarisable force field for bio-compatible ionic liquids based on amino acids anions | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Comparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation
Mohadese Abidi, Reza Soheilifard & Reza Hasanzadeh Ghasemi
Pages: 1660-1667
Published online: 23 Aug 2022
AbstractforComparison of the unbinding process of RBD-ACE2 complex between SARS-CoV-2 variants (Delta, delta plus, and Lambda): A steered molecular dynamics simulation | Full Text | References | PDF (2 MB) | EPUB
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Article
Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media
Hamid Hadi & Hamid Reza Shamlouei
Pages: 1668-1677
Published online: 26 Aug 2022
AbstractforMolecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media | Full Text | References | PDF (2.5 MB) | EPUB
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Article
Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches
Ana Paula Lima da Costa, José Rogério A. Silva & Fábio Alberto de Molfetta
Pages: 1678-1687
Published online: 13 Sep 2022
AbstractforComputational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
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Article
Models of topological barriers and molecular motors of bacterial DNA
Marc Joyeux
Pages: 1688-1696
Published online: 12 Sep 2022
AbstractforModels of topological barriers and molecular motors of bacterial DNA | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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