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Journal of Molecular Graphics & Modelling|November 28, 2025
First-principles design of a Mg-porphyrin nanoring sensor via dipole moment and dispersion energy engineering for high-sensitivity detection of hazardous industrial gasesSattar Arshadi, Mina Salary, Omid MarviJournal of Molecular Graphics & Modelling|November 30, 2025
Theoretical calculations of monolayer PtS2 as a drug delivery carrier for ursolic acidQinghua Yang, Maodong Guo, Xiao ZhuJournal of Molecular Graphics & Modelling|December 25, 2024
Understanding the interaction mechanisms of active compounds extracted from Tabernaemontana penduliflora on the surface of magnetite (111) nanoparticles in aqueous medium by DFT and MD approachesFredy Harcel Kamgang-Djioko, Christelle Ivane Azambou, Lucresse Kora Nguena Tiomo, et al.Journal of Molecular Graphics & Modelling|January 16, 2025
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interactionL S Elbakyan, D B Hayrapetyan, P A MantashyanJournal of Molecular Graphics & Modelling|February 9, 2025
Unravelling selectivity discrepancies of protoporphyrin binding to glutathione transferase: A comparative analysis of molecular dynamic simulated versus implicit solvent-minimized protein modelsNeo Padi, Sadhna Mathura, Ikechukwu AchilonuJournal of Molecular Graphics & Modelling|February 5, 2025
Molecular dynamics study of functionalized carbon nanotube loaded with multiple doxorubicin targeted to folate receptor αCuihong Wang, Xin Gao, Yue Jiang, et al.Journal of Molecular Graphics & Modelling|February 7, 2025
Inhibitory mechanism of lithospermic acid on the fibrillation of type 2 diabetes associated islet amyloid polypeptideAnisha Manchanda, Bhupesh GoyalJournal of Molecular Graphics & Modelling|February 2, 2025
Structure-based analysis of missense mutations impacting the catalytic and substrate binding sites of hRPE65Giulio Poli, Marco Macchia, Tiziano TuccinardiJournal of Molecular Graphics & Modelling|December 28, 2024
Designing of new trans-stilbene derivative: An entry barrier of Zika virus in host cellPawan, Sonia DeviJournal of Molecular Graphics & Modelling|January 5, 2025
Exploring the drug delivery capabilities of Nb2C MXene functionalized with oxygen and fluorine: A DFT studyMahmoud A S Sakr, Hazem Abdelsalam, Nahed H Teleb, et al.Pageof 400