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Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study
Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study
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Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study

Murmu, Manilal ; Saha, Sourav Kr ; Murmu, Naresh Chandra ; Banerjee, Priyabrata

Corrosion science, 2019-01, Vol.146, p.134-151 [Periódico revisado por pares]

Elsevier Ltd

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2
Comprehensive computational insights on the conformations, electronic properties and binding mechanism of mescaline: A hallucinogenic molecule
Comprehensive computational insights on the conformations, electronic properties and binding mechanism of mescaline: A hallucinogenic molecule
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Comprehensive computational insights on the conformations, electronic properties and binding mechanism of mescaline: A hallucinogenic molecule

Bhadoria, Poonam ; Tiwari, Aastha ; Jain, Alok ; Ramanathan, Venkatnarayan

Journal of molecular liquids, 2024-04, Vol.400, Article 124562 [Periódico revisado por pares]

Elsevier B.V

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3
Higher infectivity of the SARS‐CoV‐2 new variants is associated with K417N/T, E484K, and N501Y mutants: An insight from structural data
Higher infectivity of the SARS‐CoV‐2 new variants is associated with K417N/T, E484K, and N501Y mutants: An insight from structural data
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Higher infectivity of the SARS‐CoV‐2 new variants is associated with K417N/T, E484K, and N501Y mutants: An insight from structural data

Khan, Abbas ; Zia, Tauqir ; Suleman, Muhammad ; Khan, Taimoor ; Ali, Syed Shujait ; Abbasi, Aamir Ali ; Mohammad, Anwar ; Wei, Dong‐Qing

Journal of cellular physiology, 2021-10, Vol.236 (10), p.7045-7057 [Periódico revisado por pares]

United States: Wiley Subscription Services, Inc

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4
In Silico and In Vitro Study of Isoquercitrin against Kidney Cancer and Inflammation by Triggering Potential Gene Targets
In Silico and In Vitro Study of Isoquercitrin against Kidney Cancer and Inflammation by Triggering Potential Gene Targets
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In Silico and In Vitro Study of Isoquercitrin against Kidney Cancer and Inflammation by Triggering Potential Gene Targets

Iqbal, Safia ; Karim, Md Rezaul ; Mohammad, Shahnawaz ; Ahn, Jong Chan ; Kariyarath Valappil, Anjali ; Mathiyalagan, Ramya ; Yang, Deok-Chun ; Jung, Dae-Hyo ; Bae, Hyocheol ; Yang, Dong Uk

Current issues in molecular biology, 2024-04, Vol.46 (4), p.3328-3341 [Periódico revisado por pares]

Switzerland: MDPI AG

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5
Performance characteristics of asphalt materials based on molecular dynamics simulation – A review
Performance characteristics of asphalt materials based on molecular dynamics simulation – A review
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Performance characteristics of asphalt materials based on molecular dynamics simulation – A review

Chen, Zixuan ; Pei, Jianzhong ; Li, Rui ; Xiao, Feipeng

Construction & building materials, 2018-11, Vol.189, p.695-710 [Periódico revisado por pares]

Elsevier Ltd

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6
Carbohydrate-carbohydrate interaction drives the preferential insertion of dirhamnolipid into glycosphingolipid enriched membranes
Carbohydrate-carbohydrate interaction drives the preferential insertion of dirhamnolipid into glycosphingolipid enriched membranes
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Carbohydrate-carbohydrate interaction drives the preferential insertion of dirhamnolipid into glycosphingolipid enriched membranes

Rondelli, Valeria ; Mollica, Luca ; Koutsioubas, Alexandros ; Nasir, Nail ; Trapp, Marcus ; Deboever, Estelle ; Brocca, Paola ; Deleu, Magali

Journal of colloid and interface science, 2022-06, Vol.616, p.739-748 [Periódico revisado por pares]

United States: Elsevier Inc

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7
Combined remediation of polychlorinated naphthalene-contaminated soil under multiple scenarios: An integrated method of genetic engineering and environmental remediation technology
Combined remediation of polychlorinated naphthalene-contaminated soil under multiple scenarios: An integrated method of genetic engineering and environmental remediation technology
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Combined remediation of polychlorinated naphthalene-contaminated soil under multiple scenarios: An integrated method of genetic engineering and environmental remediation technology

Gu, Wenwen ; Li, Xixi ; Li, Qing ; Hou, Yilin ; Zheng, Maosheng ; Li, Yu

Journal of hazardous materials, 2021-03, Vol.405, p.124139, Article 124139 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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8
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
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Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

Karwasra, Ritu ; Ahmad, Shaban ; Bano, Nagmi ; Qazi, Sahar ; Raza, Khalid ; Singh, Surender ; Varma, Saurabh

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.6034 [Periódico revisado por pares]

Basel: MDPI AG

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9
Application of statistical physical, DFT computation and molecular dynamics simulation for enhanced removal of crystal violet and basic fuchsin dyes utilizing biosorbent derived from residual watermelon seeds (Citrullus lanatus)
Application of statistical physical, DFT computation and molecular dynamics simulation for enhanced removal of crystal violet and basic fuchsin dyes utilizing biosorbent derived from residual watermelon seeds (Citrullus lanatus)
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Application of statistical physical, DFT computation and molecular dynamics simulation for enhanced removal of crystal violet and basic fuchsin dyes utilizing biosorbent derived from residual watermelon seeds (Citrullus lanatus)

Elboughdiri, Noureddine ; Lakikza, Imane ; Boublia, Abir ; Aouni, Saoussen Imene ; El Houda Hammoudi, Nour ; Georgin, Jordana ; Franco, Dison Stracke Pfingsten ; Ferkous, Hana ; Ghernaout, Djamel ; Benguerba, Yacine

Process safety and environmental protection, 2024-06, Vol.186, p.995-1010 [Periódico revisado por pares]

Elsevier Ltd

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10
Membrane fouling behavior and its control in a vibration membrane filtration system related to EOM secreted by microalgae
Membrane fouling behavior and its control in a vibration membrane filtration system related to EOM secreted by microalgae
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Membrane fouling behavior and its control in a vibration membrane filtration system related to EOM secreted by microalgae

Jiang, Shuhong ; Chu, Huaqiang ; Sun, Jingjing ; Zhang, Wei ; Yang, Mingchao ; Chen, Yongsheng ; Zhou, Xuefei ; Zhang, Yalei

Journal of membrane science, 2023-03, Vol.669, p.121296, Article 121296 [Periódico revisado por pares]

Elsevier B.V

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