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Journal of Molecular Graphics & Modelling|January 12, 2025
In silico evaluation of bisphosphonates identifies leading candidates for SARS-CoV-2 RdRp inhibitionMohammed Muzaffar-Ur-Rehman, Kishor Suryakant Chougule, Ala Chandu, et al.Journal of Molecular Graphics & Modelling|January 13, 2025
Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systemsA K Vishwkarma, T Yadav, E Shakerzadeh, et al.Journal of Molecular Graphics & Modelling|January 24, 2025
Computer-aided drug design approaches for the identification of potent inhibitors targeting elongation factor G of Mycobacterium tuberculosisMushtaq Ahmad Wani, Aritra Banerjee, Prabha GargJournal of Molecular Graphics & Modelling|December 29, 2024
Unraveling the molecular mechanism of temperature-induced destabilization in the PqsE-RhlR complex of Pseudomonas aeruginosa at mammalian body temperature through classical molecular dynamics and metadynamicsMeryam Magri, Rachid Eljaoudi, Lahcen Belyamani, et al.Journal of Molecular Graphics & Modelling|November 15, 2024
Dynamics of AKAP/Calmodulin complex is largely driven by ionic occupancy stateGauri Thapa, Akash Bhattacharya, Swati BhattacharyaJournal of Molecular Graphics & Modelling|November 20, 2024
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics studyChunxin Wang, Longyin Qiao, Jun Xie, et al.Journal of Molecular Graphics & Modelling|November 17, 2024
Exploring the interaction between Fe3+ and REGLE motif of the high-affinity iron permease (Ftr1): An in silico approachAhana Roy Choudhury, Ayaluru MuraliJournal of Molecular Graphics & Modelling|February 21, 2025
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT studyYi Yang, Xin Miao, Chuanlong Liu, et al.Journal of Molecular Graphics & Modelling|February 22, 2025
COVID-19 detection via isobutyric acid biomarker: A DFT computational study on beryllium-doped C60 fullereneStève-Jonathan Koyambo-Konzapa, Ali Oubella, Ali Altharawi, et al.Journal of Molecular Graphics & Modelling|February 26, 2025
Fragment-level feature fusion method using retrosynthetic fragmentation algorithm for molecular property predictionQifeng Jia, Yekang Zhang, Yihan Wang, et al.Pageof 400