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Journal of Molecular Graphics & Modelling|January 30, 2026
Dynamic consequences of threonine mutations in the CaLM motif of RET/GFRα1/GDNF ternary complexBithia R, George Priya Doss CJournal of Molecular Graphics & Modelling|June 12, 2025
Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics DevicesMuhammad Khuram Shahzad, Shoukat Hussain, Abhinav Kumar, et al.Journal of Molecular Graphics & Modelling|June 12, 2025
A comprehensive investigation of structural, mechanical and optoelectronics attributes of M2AsC (M = Zr, Hf, Ta, W) MAX phase carbides: A DFT investigationMubashar Ali, Zunaira Bibi, Shamsa Kanwal, et al.Journal of Molecular Graphics & Modelling|June 10, 2025
Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathwaysErdem Çiçek, İpek Munar, Sesil Agopcan Çınar, et al.Journal of Molecular Graphics & Modelling|March 19, 2025
Efficient TF-IDF method for alignment-free DNA sequence similarity analysisEmre DelibaşJournal of Molecular Graphics & Modelling|March 17, 2025
Mechanism of cyclization-degradation of silazanes: A DFT studyYun-Qiao Ding, Qiu-Hong Mou, Tao Wang, et al.Journal of Molecular Graphics & Modelling|March 19, 2025
Novel flucytosine salt: Structure, Hirshfild surface analysis, morphology, FIMs, and computational studiesHela FerjaniJournal of Molecular Graphics & Modelling|March 18, 2025
Computational design and structural insights into quinazoline-based lead molecules for targeting PARP10 in cancer therapyRevathi Gnanavelou, Manikandan Jayaraman, Jeyakanthan Jeyaraman, et al.Journal of Molecular Graphics & Modelling|March 22, 2025
Noncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditionsTuğçe Gökdemir, Yeliz GurdalJournal of Molecular Graphics & Modelling|April 16, 2025
Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approachesChaochun Wei, Cuicui Ji, Keli Zong, et al.Pageof 408