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Journal of Molecular Graphics & Modelling|October 27, 2026
Bioinformatic design of ASC PYD-targeting peptides and preliminary cellular evaluation of their encoding mRNAsMahsa Karimian, Zahra Kianmehr, Maryam Ghobeh, et al.Journal of Molecular Graphics & Modelling|November 4, 2026
Structure-based discovery of novel BCL-XL inhibitors through molecular docking and key interaction-guided virtual screeningHyunjin Kim, Ahyoung Jang, Sungwoo Hong, et al.Journal of Molecular Graphics & Modelling|November 6, 2026
Insights into magnetic shielding and structural strain in the small and rigid C50H10 capped nanotubeAlvaro Muñoz-CastroJournal of Molecular Graphics & Modelling|November 6, 2026
Computational insights into isovitexin as a potential plant-derived corrosion inhibitor for iron, copper and aluminum: A DFT and Monte Carlo simulation studyElizaveta V Panova, Tatyana M Burkhanova, Rebaz Anwar Omer, et al.Journal of Molecular Graphics & Modelling|December 11, 2022
Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensorSattar Arshadi, Fatemeh Abdolahzadeh, Esmail VessallyJournal of Molecular Graphics & Modelling|October 8, 2020
Physics-driven identification of clinically approved and investigation drugs against human neutrophil serine protease 4 (NSP4): A virtual drug repurposing studyJamshaid Ahmad, Saima Ikram, Ahmer Bin Hafeez, et al.Journal of Molecular Graphics & Modelling|October 17, 2020
MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2M Salah, M E Belghiti, A O Aitouna, et al.Journal of Molecular Graphics & Modelling|October 16, 2020
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitorsNiranjan Kumar, Rakesh Srivastava, Amresh Prakash, et al.Journal of Molecular Graphics & Modelling|March 4, 2020
Chromatin modification by olive phenolics: In silico molecular docking studies utilising the phenolic groups categorised in the OliveNet™ database against lysine specific demethylase enzymesEleni Pitsillou, Julia Liang, Andrew Hung, et al.Journal of Molecular Graphics & Modelling|September 13, 2020
Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on grapheneIsil Ilgaz Aysan, Taylan Gorkan, Ilkay Ozdemir, et al.Pageof 407