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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, [ ... ], Gopal Chandra Ghosh

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

Nazia Ahmed, Tawfika Nasrin, Mohammad Abu Sayem Karal

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

Bharath Raghavan, Marco De Vivo, Paolo Carloni

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

Qijiang Shu, Linjing Yang, [ ... ], Pengru Huang

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

Chunxu Qin, Wenjie Lin, [ ... ], Huijuan Liang

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, [ ... ], Bilal Harieth Alrimawi

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

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, [ ... ], Tamer Shoeib

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, [ ... ], Alaa H. M. Abdelrahman

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, [ ... ], ChangWoo Lee

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

Coalescence of multiple droplets induced by a constant DC electric field

Liwei Sun, Jian Wang, Yanhui Chen

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

Taghreed A. Majrashi, Ahmed Sabt, [ ... ], Wagdy M. Eldehna

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

Anda Stan, Korey Bosart, [ ... ], Ruben C. Petreaca

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