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Journal of Molecular Graphics & Modelling|November 4, 2025
QSAR study and molecular modeling of pleuromutilin derivatives to predict antibacterial activity: Chemometrics and docking studiesMasoomeh Naseri, Ali Niazi, Elaheh Omidi, et al.Journal of Molecular Graphics & Modelling|November 6, 2025
Electronic, optical and thermoelectric performance of Cs2AuXY6 for photovoltaic applications: by DFT methodKhawar Ismail, Ali B M Ali, Fakhra Ghafoor, et al.Journal of Molecular Graphics & Modelling|November 6, 2025
Modification of graphenylene nanostructure as a promising material for adsorption and sensing of 5-fluorouracil: First-principles investigationsAli B M Ali, A A Abdulazez, G Padma Priya, et al.Journal of Molecular Graphics & Modelling|November 4, 2025
Design and evaluation of hole transporting molecules for flexible perovskite solar cells: Enhancing efficiency and optoelectronic propertiesShanza Hameed, Shaukat Ali, Ijaz Ahmad Bhatti, et al.Journal of Molecular Graphics & Modelling|November 4, 2025
In silico approaches for the identification of novel FGFR1 inhibitor in cancer: A fragment-based De novo drug designing guided virtual screening approachNidhi Bala, Ashwini Pareek, Agnidipta Das, et al.Journal of Molecular Graphics & Modelling|July 1, 2025
Multilinear regression analysis of antiviral medications with topological indicesManonmani R, Selvarani PJournal of Molecular Graphics & Modelling|July 5, 2025
Screening of Propolis compounds reveals potential inhibitors of rhinovirus 3C protease: A computational studyHafs Essaadi, Marouane Aherkou, Mohammed Hakmi, et al.Journal of Molecular Graphics & Modelling|July 4, 2025
A DFT study on degradation of aflatoxin B1 using some reactive oxygen and nitrogen species of plasma-activated waterZahra Sankohan, Ehsan Zahedi, Mehrdad Ghavami, et al.Journal of Molecular Graphics & Modelling|December 27, 2025
Unveiling Tamarix articulata phytochemicals as novel natural inhibitors of colon cancer: A holistic drug design and toxicological approachAbdullah M AlnuqaydanJournal of Molecular Graphics & Modelling|December 30, 2025
Boron-doped C6N8 monolayer as a promising nanosensor for ultrafast and selective detection of HF and NO: DFT and QTAIM studyMarwah M M Madkhali, Halimah Alahmari, Safaa Alrehili, et al.Pageof 400