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Journal 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 AbbasJournal of Molecular Graphics & Modelling|January 21, 2026
DeepHybridCPI: A hybrid deep learning framework for compound-protein interaction predictionAreen Rasool, Jamshaid Ul Rahman, Qasim AliJournal of Molecular Graphics & Modelling|January 19, 2026
Molecular dynamic simulation elucidates temperature- and pH-dependent film-forming mechanisms of soybean β-conglycinin and glycininMeiling Liu, Yuan Zhao, Linfan Shi, et al.Journal of Molecular Graphics & Modelling|January 11, 2026
Molecular simulations of the tunable pore structure models elucidate the adsorption of sulfamethoxazole on biocharZehui Zhang, Hong Wei, Feng Pan, et al.Journal of Molecular Graphics & Modelling|October 20, 2019
A new insight on the molecular mechanism of the reaction between (Z)-C,N-diphenylnitrone and 1,2-bismethylene-3,3,4,4,5,5-hexamethylcyclopentaneRadomir JasińskiJournal of Molecular Graphics & Modelling|April 28, 2020
Pharmacophore modeling of JAK1: A target infested with activity-cliffsSafa Daoud, Mutasem O TahaJournal of Molecular Graphics & Modelling|April 28, 2020
Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devicesMuhammad Iqbal Hussain, R M Arif Khalil, Fayyaz Hussain, et al.Journal of Molecular Graphics & Modelling|April 21, 2020
First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloysMuhammad Mushtaq, Iltaf Muhammad, Anwar Ali, et al.Journal of Molecular Graphics & Modelling|April 21, 2020
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albuminSombat Ketrat, Deanpen Japrung, Prapasiri PongprayoonPageof 401