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Journal of Molecular Graphics & Modelling|October 25, 2025
Discovery of potential attention deficit and hyperactivity disorder (ADHD) drug molecules from natural compounds: In silico studies with Tanimoto similarityOnur ErtikJournal of Molecular Graphics & Modelling|July 21, 2025
Oxygen reduction reaction catalyzed by C2N nanosheet doped with a phosphorous atom: Insights from DFT calculationsMina Shahdust, Mehdi D Esrafili, Morteza VahedpourJournal of Molecular Graphics & Modelling|July 27, 2025
Computational insights into Li cluster-based gas sensorsMohsen Doust Mohammadi, Poonam Parkar, Ajay ChaudhariJournal of Molecular Graphics & Modelling|June 28, 2025
Electronic and optical properties of zigzag and armchair BeO nanotubes exploiting DFTMostafa Khosravi, Abbas Zarifi, Hojat Allah Badehian, et al.Journal of Molecular Graphics & Modelling|September 17, 2025
The role of protonation and solvation in modulating the electronic structure in α- and β-D-glucosamine: A density functional theory studyRodolfo Daniel Ávila-AvilésJournal of Molecular Graphics & Modelling|September 18, 2025
Ricci-GraphDTA: A graph neural network integrating discrete Ricci curvature for drug-target affinity predictionXiangxiang Zheng, Zhongrong Zhang, Xiaona Zhang, et al.Journal of Molecular Graphics & Modelling|June 17, 2025
Exploring novel insecticide candidates: Targeting Na+,K+ -ATPase in Drosophila melanogaster through computational and experimental approachesTingbo Wang, Jing Miao, Yihe Chang, et al.Journal of Molecular Graphics & Modelling|June 15, 2025
Predicting binding strength and dissociation kinetics of HIV-1 protease inhibitors Ritonavir, XK-263, and AHA-001 by molecular simulationsTanumoy Banerjee, Mohammad Basit Akram, Udit Choudhury, et al.Journal of Molecular Graphics & Modelling|June 12, 2025
Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonistsRam Lal Swagat Shrestha, Ashika Tamang, Manila Poudel, et al.Journal of Molecular Graphics & Modelling|June 21, 2025
Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on UllazineZeeshana Bibi, Javed Iqbal, Ali Raza Ayub, et al.Pageof 407