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Journal of Biomolecular Structure & Dynamics|June 12, 2025
Integrative computational and experimental approaches for identifying potent antimalarials by targeting falcipain-2 of Plasmodium falciparumHaider Thaer Abdulhameed Almuqdadi, Mohd Shakir, Rumaisha Shoaib, et al.Journal of Biomolecular Structure & Dynamics|June 12, 2025
Exploring the coupling of dynamic residues in TEM-1 β-lactamase and their role in activityFatma Gizem Avci, Didem Vardar Ulu, Basak Atas Erden, et al.Journal of Biomolecular Structure & Dynamics|May 12, 2025
Bioinformatics approach reveals the modulatory role of JUN in atorvastatin-mediated anti-breast cancer effectsMohamed Y Foda, Sara A Al-Shun, Guendouzi Abdelkrim, et al.Journal of Biomolecular Structure & Dynamics|May 7, 2025
Computational study of diol camptothecin drug delivery process using MPEG-1-based nanosome structure: molecular dynamics approachMaziar Bahreini, Arezoo GhaffariJournal of Biomolecular Structure & Dynamics|February 16, 2026
The change in Gibbs free energy regulates topoisomerase-IB activity: a molecular dynamics and MM/GBSA studyMuralidhar, Rakesh Kumar Tiwari, Vipin Kumar Mishra, et al.Journal of Biomolecular Structure & Dynamics|January 29, 2026
In silico screening of UM-C162 and UM-4E as potential inhibitors of Staphylococcus aureus virulence factorsLujin Al Quwatli, Prateek Paul, Jing Xuan Chong, et al.Journal of Biomolecular Structure & Dynamics|January 27, 2026
Structure-based virtual screening and experimental validation of a MARK4 inhibitor for targeted cancer therapySarfraz Ahmed, Mohd Shakir, Haider Thaer Abdulhameed Almuqdadi, et al.Journal of Biomolecular Structure & Dynamics|March 26, 2025
Binding interaction of acetylcholinesterase with steroidal pregnanes: insight from machine learning and atomistic simulationOludare M Ogunyemi, Oladimeji S Macaulay, Gideon A Gyebi, et al.Journal of Biomolecular Structure & Dynamics|March 20, 2025
A framework for prediction of hierarchical protein function based on PPI network and semantic similarityJing Liu, Jing Ju, Tingting Shen, et al.Journal of Biomolecular Structure & Dynamics|March 19, 2025
Prediction and assessment of energetically-favored binding orientation of cannabidiol at hNav1.1 channel using all-atom molecular dynamics simulationsKrishna Chaturvedi, Kyle S Bledsoe, Pankaj Pandey, et al.Pageof 932