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Journal of Molecular Graphics & Modelling|November 30, 2025
Exploring the stability and pH-responsive behavior of the diphenylporphyrin@ExBOX4+ complex for controlled drug release: A theoretical studyRicardo Pino-Rios, Carolina Olea-UlloaJournal of Molecular Graphics & Modelling|November 22, 2025
Machine Learning-Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approachKarma Wangchuk, Mudassar Fareed Awan, Syeda Nazish Sohaib, et al.Journal of Molecular Graphics & Modelling|December 24, 2025
Pharmacoinformatic discovery of plant-derived BRD4 inhibitors as potential therapeutic agents for leukemiaAnjana C Lalu, Bristow Ben Joseph, T K Varun, et al.Journal of Molecular Graphics & Modelling|December 23, 2025
A quantum chemical investigation of potential applicability of X12Y12 (X= B, Al, C; Y= N, P, C) nanocages for efficient removal of levofloxacin through waterSeyda AydogduJournal of Molecular Graphics & Modelling|December 24, 2025
Breaking resistance with machine and deep learning: A computational intelligence hunt for AmvR (TetR) inhibitors in AcinetobacterbaumanniiYahya A Almutawif, Saad Amin, Sajjad Ahmad, et al.Journal of Molecular Graphics & Modelling|November 29, 2025
Comparison of electronic and magnetic properties of armchair and zigzag Ψ-graphene nanoribbonsVahid Afsharnia, Ali Mohammad YadollahiJournal of Molecular Graphics & Modelling|November 21, 2025
Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonicsSabir Ali Siddique, Shanza Fatima, Muhammad Bilal Ahmed Siddique, et al.Journal of Molecular Graphics & Modelling|May 8, 2024
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approachVikas Kumar, Pooja Singh, Shraddha Parate, et al.Journal of Molecular Graphics & Modelling|April 14, 2024
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theoryFatemeh Pourroustaei-Ardakani, Hossein Mohammadi-Manesh, S Javad HashemifarJournal of Molecular Graphics & Modelling|September 23, 2020
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membraneNasrin Banan Baghbani, Jafar Azamat, Hamid Erfan-Niya, et al.Pageof 407