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Journal of Molecular Graphics & Modelling|January 14, 2026
Y- and Zr-modified boron nitride nanosheets as efficient sensors for formamide: A first-principles approachMeryem Derdare, Abdel-Ghani Boudjahem, Nedjoua CheghibJournal of Molecular Graphics & Modelling|January 11, 2026
Computational modeling of ubiquitin specific protease 7 (USP7) complexes with N-benzylpiperidinol derivatives incorporating binding site flexibilityJorge Luis Valdés-Albuernes, Erbio Díaz-Pico, José Luis Velázquez-Libera, et al.Journal of Molecular Graphics & Modelling|January 22, 2026
A molecular dynamics study of PIM2 lipid bilayer membranesYago Mendes Paes, João L R Scaini, Vania R de Lima, et al.Journal of Molecular Graphics & Modelling|January 22, 2026
Exploring the structural basis of organic compounds by predicting experimental IR peaks: a machine learning analysisSadaf Noreen, Mamduh J Aljaafreh, Ashour M AhmedJournal of Molecular Graphics & Modelling|January 14, 2026
On QSPR analysis for predicting efficacy of physicochemical properties of antibiotics drugs via topological indices and regression modelsYingxuan Huang, W Eltayeb Ahmed, Muhammad Farhan Hanif, et al.Journal of Molecular Graphics & Modelling|January 16, 2026
Structure-based discovery of novel TAOK3 inhibitor via virtual screening, molecular dynamics simulations, and MM/GBSA analysisAli M Alaseem, Glowi Alasiri, Mohamed M El-Wekil, et al.Journal of Molecular Graphics & Modelling|November 14, 2025
In silico investigation of the efficacy of benzopyrazine derivatives on breast cancer by VEGFR2 inhibition using ML/DL based CADD softwareİrem Bozbey Merde, Okan Aykaç, Ceylan Hepokur, et al.Journal of Molecular Graphics & Modelling|December 24, 2025
Quantum transport in DNA modulated by a Schiff base ligand: The role of binding and electronic structure changes from DFT-NEGF-MD simulationsTuncay Karakurt, Alaaddin Cukurovali, Hashem Mohammad, et al.Journal of Molecular Graphics & Modelling|January 11, 2026
Evaluating the interactions of L-DOPA and droxidopa toward D3 dopamine receptor through computational study: A comparison with dopamineBhabesh Baro, Biplab SarkarJournal of Molecular Graphics & Modelling|December 13, 2025
Investigating the pH influence on insulin fibril stability: Molecular dynamics insightsYasaman Mahmoodi, Shirin Jalali, Shirin Shahabadi, et al.Pageof 408