Molecular Simulation, Volume 49, Issue 1 (2023)

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Molecular Simulation, Volume 49, Issue 1 (2023)

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Research Articles

Article
Identification of Novel GTP Analogs as Potent and Specific Reversible Inhibitors for Transglutaminase 2
Lakshmi P. Kolligundla, Samriddhi Gupta, Surabhi Lata, Sandeep K. N. Mulukala, Praneeth Killaka, Mohd Akif & Anil K. Pasupulati
Pages: 1-11
Published online: 17 Sep 2022
AbstractforIdentification of Novel GTP Analogs as Potent and Specific Reversible Inhibitors for Transglutaminase 2 | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation
Muhammad Daud Rafique & S. S. A. Gillani
Pages: 12-26
Published online: 19 Sep 2022
AbstractforIsotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation | Full Text | References | PDF (6.3 MB) | EPUB
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Article
Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation
Le Fu, Linan Zhao, Meichen Liang, Kun Ran, Jing Fu, Haoyu Qiu, Fei Li & Mao Shu
Pages: 27-35
Published online: 22 Sep 2022
AbstractforIdentification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites
Jiabin Yin, Deping Xia, Huai Sun, Suyang Li, Yingxin Sun, Sheng Han & Qianggen Li
Pages: 36-59
Published online: 26 Sep 2022
AbstractforA comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites | Full Text | References | PDF (5.9 MB) | EPUB | Supplemental
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Article
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses
Sarkar M. A. Kawsar, Faisal A. Almalki, Taibi Ben Hadd, Hamid Laaroussi, Muhammad A. R. Khan, Mohammed A. Hosen, Shafi Mahmud, Abdelouahed Aounti, Naina M. P. Maideen, Fariba Heidarizadeh & Sameh S. M. Soliman
Pages: 60-75
Published online: 26 Sep 2022
AbstractforPotential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
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Article
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application
Jalil Ur Rehman, M. Awais Rehman, Muhammad Usman, M. Bilal Tahir, Abid Hussain, Khurram Shahzad, Hussein Alrobei & Meshal Alzaid
Pages: 76-84
Published online: 22 Sep 2022
AbstractforFirst-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application | Full Text | References | PDF (2 MB) | EPUB
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Article
Development of pyrrolidine and isoindoline derivatives as new DPP8 inhibitors using a combination of 3D-QSAR technique, pharmacophore modeling, docking studies, and molecular dynamics simulations
Bita Kaviani, Mojtaba Asad Samani, Hamed Haghshenas & Marzieh Ghani Dehkordi
Pages: 85-98
Published online: 20 Sep 2022
AbstractforDevelopment of pyrrolidine and isoindoline derivatives as new DPP8 inhibitors using a combination of 3D-QSAR technique, pharmacophore modeling, docking studies, and molecular dynamics simulations | Full Text | References | PDF (3 MB) | EPUB | Supplemental
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Article
Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation
V. Nagarajan & R. Chandiramouli
Pages: 99-108
Published online: 22 Sep 2022
AbstractforAcetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 138 Views
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Article
Partial molar properties from single molecular dynamics simulations
Thijs J. H. Vlugt
Pages: 109-116
Published online: 27 Sep 2022
AbstractforPartial molar properties from single molecular dynamics simulations | Full Text | References | PDF (1.5 MB) | EPUB
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Open Access
Article
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform
Stevan Armaković & Sanja J. Armaković
Pages: 117-123
Published online: 23 Sep 2022
AbstractforAtomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Repurposing FDA-approved anti-diabetic drug to target H. pylori peptidyl deformylase using computer-based drug discovery approach
Atul Kumar Singh, Santosh Maurya & Shashank Kumar
Pages: 124-132
Published online: 06 Oct 2022
AbstractforRepurposing FDA-approved anti-diabetic drug to target H. pylori peptidyl deformylase using computer-based drug discovery approach | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Article
Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures
Shengwei Deng, Wentao Xu, Jing Zhang & Yin-gen Xu
Pages: 133-140
Published online: 15 Oct 2022
AbstractforTunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures | Full Text | References | PDF (1.6 MB) | EPUB
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Article
Determining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons
Xuanchen Guo, Yaqun He, Jie Wang & Rui Zhou
Pages: 141-151
Published online: 15 Oct 2022
AbstractforDetermining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons | Full Text | References | PDF (3 MB) | EPUB
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