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Electrostatics

Adsorption and desorption of methyl orange dye on environmentally aged polyethylene, polyethylene terephthalate and polystyrene microplastics in aquatic environment

Ahsan Habib, Sayedunnesa Nishi, Md. Muhaiminul Haque, Md. Tauhiduzzaman, Kobita Khatun, Mst Shamima Akter, Esrat Sultana, Tapos Kumar Chakraborty, Samina Zaman, Gopal Chandra Ghosh

published 28 Jul 2025

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Exploring the dynamics of a single vesicle induced by Fe₃O₄ nanoparticles using micropipette manipulation

Nazia Ahmed, Tawfika Nasrin, Mohammad Abu Sayem Karal

published 07 Jul 2025

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Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations

Bharath Raghavan, Marco De Vivo, Paolo Carloni

published 26 Jun 2025

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Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways

Qijiang Shu, Linjing Yang, Li Li, Zedong Lin, Pengru Huang

published 07 May 2025

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Study on the influence of TiO₂ nanoparticles on the breakdown voltage of transformer oil under severe cold conditions

Chunxu Qin, Wenjie Lin, Yongxiang Huang, Liqiang Liu, Huichun Hua, Huijuan Liang

published 09 Jan 2025

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, Al-shimaa S. M. Rady, Peter A. Sidhom, Shaban R. M. Sayed, Mohamed A. El-Tayeb, Ahmed M. Awad, Hatem Tallima, Tamer Shoeib

published 22 Nov 2024

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Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, Eslam A. R. Mohamed, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Tamer Shoeib, Mahmoud E. S. Soliman, Alaa H. M. Abdelrahman

published 15 Nov 2024

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Substitution of acidic residues near the catalytic Glu131 leads to human HYAL1 activity at neutral pH via charge-charge interactions

Tu Anh Nguyen, Trang Hoang, Thu-Thuy Nguyen, ChanSu Jeong, Trang Van Tran, Mal-Gi Choi, ChangWoo Lee

published 09 Aug 2024

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Double layer capacitors in dye sensitized solar cells with large charge and energy storage capacity and controlled shape of output voltage signals

Susana Vargas, Domingo Rangel, Juan Carlos Gallegos, Rogelio Rodríguez

published 28 May 2024

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Coalescence of multiple droplets induced by a constant DC electric field

Liwei Sun, Jian Wang, Yanhui Chen

published 09 Apr 2024

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DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, Hadia Almahli, Mahmoud A. El Hassab, Mahmoud A. Noamaan, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Abdalkareem Nael Maslamani, Moataz A. Shaldam, Wagdy M. Eldehna

published 08 Mar 2024

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Detection of driver mutations and genomic signatures in endometrial cancers using artificial intelligence algorithms

Anda Stan, Korey Bosart, Mehak Kaur, Martin Vo, Wilber Escorcia, Ryan J. Yoder, Renee A. Bouley, Ruben C. Petreaca

published 26 Feb 2024

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