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Journal of Molecular Graphics & Modelling|April 22, 2024
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbidesYathrib Ajaj, Ali Basem, Mohammad H Khaddour, et al.Journal of Molecular Graphics & Modelling|April 23, 2024
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulationsHui Zhang, Jilong Zhang, Hong-Xing ZhangJournal of Molecular Graphics & Modelling|January 25, 2026
Green chemistry strategies for CO2 valorization: Impact of substituents, solvents and catalysts on the cycloaddition of CO2 with epoxides forming cyclic carbonatesImen Ferchichi, Frédéric Guégan, Muneerah Mogren Al-Mogren, et al.Journal of Molecular Graphics & Modelling|January 20, 2026
Evaluation of CendR peptides mined from protein databases as potential inhibitors of neuropilin-1 using an in-silico molecular modeling approachMuslim Raza, Nurit Haspel, Anu Sharma, et al.Journal of Molecular Graphics & Modelling|January 19, 2026
Quantum chemical investigations of electronic properties, chemical reactivity, FTIR, thermodynamic behaviors and biological activity for some novel quercetin derivativesNoha A Saleh, Bushra M D Mansoor, A Alkhaldi, et al.Journal of Molecular Graphics & Modelling|January 14, 2026
A first-principles study of hydrogen storage on MXene Mo2C monolayerMohamed Bakhit, Sina Karimzadeh, Tien-Chien JenJournal of Molecular Graphics & Modelling|January 8, 2026
Integrated QSAR, molecular docking, and dynamics-based discovery of a potent selective HDAC1 inhibitor with therapeutic potential in aggressive cancersSampada Shelke, Rahul D Jawarkar, Pravin N Khatale, et al.Journal of Molecular Graphics & Modelling|January 22, 2026
Molecular mechanisms of aquaporin 1 inhibition by Bacopaside I and Bacopaside II: Insights from molecular dynamics simulationsMingyu Wei, Zien Yu, Chi Huang, et al.Journal of Molecular Graphics & Modelling|January 31, 2026
Insilico engineering of transaminase variants for enhanced biocatalytic conversion of an ACE inhibitor precursorMohammad Asad, Mohamed Usman, Anisha Ashokan, et al.Journal of Molecular Graphics & Modelling|February 10, 2026
Repurposing disulfiram for ALDH-positive NSCLC: Network-based inhibition of EGFR, COX-2, and MAPK1Zhengdong Liu, Xiang Yang, Ji ZhangPageof 400