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Journal of Molecular Graphics & Modelling|April 13, 2021
Sequence similarity in 3D for comparison of protein familiesIgor Lima, Elio A CinoJournal of Molecular Graphics & Modelling|May 28, 2014
The nature of interactions in nicotinamide crystalTomasz Misiaszek, Żaneta CzyżnikowskaJournal of Molecular Graphics & Modelling|May 28, 2014
The effect of intermolecular interactions on the charge transport properties of thiazole/thiophene-based oligomers with trifluoromethylphenylLing Liu, Guochun Yang, Xiaodan Tang, et al.Journal of Molecular Graphics & Modelling|June 1, 2014
Identification of a high affinity selective inhibitor of Polo-like kinase 1 for cancer chemotherapy by computational approachManoj Kumar, Sai Prasad Pydi, Sujata Sharma, et al.Journal of Molecular Graphics & Modelling|February 9, 2026
Structural and functional insights into glycosyltransferase from Nocardia asteroides NCTC11293 and structure-guided discovery of marine and phytochemical leads through pharmacokinetic screening and molecular dynamics studiesMaharaja Muthuvairam Subbulakshmi, Manikandan Jayaraman, Prabhu Dhamodharan, et al.Journal of Molecular Graphics & Modelling|February 1, 2026
Structure-based computational assessment of Bacopa monnieri-derived compounds as potential dual target anti-seizure medications: An integrated docking and molecular dynamics simulation approachUttara Bakshi, Ashis DattaJournal of Molecular Graphics & Modelling|February 10, 2026
Investigating the anti-Alzheimer potential of biogenic compounds from Zinc15 database as NMDA antagonist: An in-silico approachSomdatta Chaudhari, Asavari Shinde, Mukund Salunke, et al.Journal of Molecular Graphics & Modelling|January 31, 2026
Integrated experimental and DFT study of dielectric relaxation and optical properties in the chlorobenzene-n-butyl alcoholSamir Azizov, Vusala Nabi Jafarova, Khayala Ajdar HasanovaJournal of Molecular Graphics & Modelling|January 28, 2026
Evaluating the drug delivery potential of functionalized calix [4] arene for carboplatin-drug: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniquesM Rezaei-Sameti, M HeydariJournal of Molecular Graphics & Modelling|January 21, 2026
Unveiling the potential of π-conjugated 2TT-R non-fullerene alternatives for multifunctional optoelectronic applications: A first-principles studySidra Manzoor, Nadeem Raza, Faheem AbbasPageof 407