Molecular Simulation, Volume 47, Issue 14 (2021)

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Molecular Simulation, Volume 47, Issue 14 (2021)

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Articles

Article
Local structure in lithium chloride solution: a Monte-Carlo simulation study
Abdelkarim Rjiba, Sahbi El Hog, Jawhar Jelassi, Hedi Garbouj & Rachida Dorbez-Sridi
Pages: 1121-1134
Published online: 25 Jul 2021
AbstractforLocal structure in lithium chloride solution: a Monte-Carlo simulation study | Full Text | References | PDF (10.3 MB) | EPUB
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Article
First principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective
H. Alipour, A. Hamedani, Gh. Alahyarizadeh & A. Jahanzadeh
Pages: 1135-1148
Published online: 27 Jul 2021
AbstractforFirst principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer
Arvind Kumar Yadav & Tiratha Raj Singh
Pages: 1149-1158
Published online: 27 Jul 2021
AbstractforNovel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters
Evelyn J. L. Toledo & Teodorico C. Ramalho
Pages: 1159-1167
Published online: 04 Aug 2021
AbstractforControversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
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Article
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19
Krishnendu Bera, V. S. Jeba Reeda, P. R. Babila, Dhurvas Chandrasekaran Dinesh, Jozef Hritz & T. Karthick
Pages: 1168-1184
Published online: 26 Jul 2021
AbstractforAn in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19 | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
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Article
Electronic properties of (TiO2)33 nanocrystals with nitrogen impurities at different facets: a DFT study
Shaida Anwer Kakil, Hewa Y. Abdullah & Tahseen G. Abdullah
Pages: 1185-1197
Published online: 11 Aug 2021
AbstractforElectronic properties of (TiO2)33 nanocrystals with nitrogen impurities at different facets: a DFT study | Full Text | References | PDF (4.6 MB) | EPUB
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Article
Understanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches
Roger Kist, Luis Fernando Saraiva Macedo Timmers & Rafael Andrade Caceres
Pages: 1198-1207
Published online: 12 Aug 2021
AbstractforUnderstanding the role of mTOR-mLst8 binding through coarse-grained simulation approaches | Full Text | References | PDF (4.2 MB) | EPUB
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