Molecular Simulation, Volume 48, Issue 6 (2022)

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Molecular Simulation, Volume 48, Issue 6 (2022)

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Articles

Article
Insight investigation of rilpivirine and compounds from mushrooms as feline immunodeficiency virus reverse transcriptase inhibitors using molecular dynamics simulations and quantum chemical calculations
Patchreenart Saparpakorn, Aunlika Chimprasit, Theerawat Jantarat & Supa Hannongbua
Pages: 463-476
Published online: 20 Jan 2022
AbstractforInsight investigation of rilpivirine and compounds from mushrooms as feline immunodeficiency virus reverse transcriptase inhibitors using molecular dynamics simulations and quantum chemical calculations | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Article
Molecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability
Kazutomo Kawaguchi, Seiichiro Ito, Hiroaki Saito & Hidemi Nagao
Pages: 477-483
Published online: 02 Feb 2022
AbstractforMolecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation
Maimoona Sharif, Xiaomei Wu, Yunsong Yu, Tingting Zhang & Zaoxiao Zhang
Pages: 484-494
Published online: 24 Jan 2022
AbstractforEstimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation | Full Text | References | PDF (1.3 MB) | EPUB
  • 390 Views
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Article
A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite
Suyang Li, Huai Sun, Yingxin Sun, Sheng Han & Qianggen Li
Pages: 495-516
Published online: 27 Jan 2022
AbstractforA theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite | Full Text | References | PDF (5.3 MB) | EPUB | Supplemental
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Article
Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet
Mohammad Reza Poor Heravi, Bayan Azizi, Evan Abdulkareem Mahmood, Abdol Ghaffar Ebadi, Mohammad Javed Ansari & Somyeh Soleimani-Amiri
Pages: 517-525
Published online: 28 Jan 2022
AbstractforMolecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet | Full Text | References | PDF (2.5 MB) | EPUB
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Article
In silico design of novel anticancer drugs with amino acid and carbohydrate building blocks to inhibit PIM kinases
Sepideh Kalhor & Alireza Fattahi
Pages: 526-540
Published online: 09 Feb 2022
AbstractforIn silico design of novel anticancer drugs with amino acid and carbohydrate building blocks to inhibit PIM kinases | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
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Article
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method
Aref Aasi, Roohollah Javahersaz, Sadegh Mehdi Aghaei & Balaji Panchapakesan
Pages: 541-550
Published online: 28 Jan 2022
AbstractforNovel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method | Full Text | References | PDF (2.8 MB) | EPUB
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