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Electrostatics

Cancer mutations in RAD51 and its paralogues

Anna L. Valentine, Isabella L. Huth, [ ... ], Ruben C. Petreaca

Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, [ ... ], Momin Khan

Mutual solubilization of rosiglitazone and ibuprofen: Investigation and mechanistic insight

Yaxiang Gong, Wenqi Liu

A remote surface loop modulates core structure and cold activity in phosphopantetheine adenylyltransferase

Yewon Nam, Jisub Hwang, [ ... ], Hackwon Do

Study on dynamic wetting and synergistic effect of surfactants on bituminous coal surface in coal mines

Jiangpeng Ju, Ju Zhao

Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses

Oussama Khibech, Haytham Bouammali, [ ... ], Allal Challioui

Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

Enhanced phosphorus elimination from aquatic systems employing modified granular waterworks derived sludge composite materials: Mechanistic evaluation and process optimization

Liwenze He, Jintao Yan, [ ... ], Ying Liu

Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, [ ... ], Mohammed T. Qaoud

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

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