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Journal of Molecular Graphics & Modelling|November 7, 2025
In silico investigation of molecular mechanisms underlying the function of NLuc and its variantsMina Oliayi, Rahman Emamzadeh, Mohamad Reza GanjalikhanyJournal of Molecular Graphics & Modelling|November 9, 2025
Theoretical study on the formation of Criegee intermediates from ozonolysis of acrylic acidYunju Zhang, Meilian Zhao, Cen Yao, et al.Journal of Molecular Graphics & Modelling|November 6, 2025
Stochastic resonance represents one of the mechanisms that trigger protein ligand unbindingAlexei IakhiaevJournal of Molecular Graphics & Modelling|June 26, 2025
Identification of 1-O-Galloyl -β-D-glucose as a potent activator of Sirtuin-1: an in-silico studyShanitha Abdul Vahid, Manu Sudhakar, Achuthsankar S Nair, et al.Journal of Molecular Graphics & Modelling|July 10, 2025
Tailoring the properties of Ti3C2 MXenes via transition metal doping for RRAM applications: Using ab-initio calculationTooba Aleem, Muhammad Imran, Fayyaz Hussain, et al.Journal of Molecular Graphics & Modelling|July 13, 2025
Unraveling the potential targeting activity of propolis against transcriptional regulator prfA from Listeria monocytogenes to combat listeriosisRamya Ravindhiran, Kavitha DhandapaniJournal of Molecular Graphics & Modelling|October 11, 2025
Predictive modeling of physicochemical properties of antihypertensive drugs using degree-based topological indices and machine learning algorithmSaood Azam, Sadia Noureen, Tasra YaqoobJournal of Molecular Graphics & Modelling|October 15, 2025
First - Principles investigation of electronic structures and thermoelectric properties of GaX (X = N, P, Sb, As) III-V compoundsZihan Huang, Boyang Huang, Hui Liao, et al.Journal of Molecular Graphics & Modelling|September 19, 2025
MolContraCLIP: Structurally similar molecule retrieval algorithm based on graph neural network and CLIP modelHuiwen Long, Yongquan Jiang, Yan Yang, et al.Journal of Molecular Graphics & Modelling|May 15, 2025
Harnessing computational tools for drug discovery: An integrated computational approach to identify potential BACE-1 inhibitorsUsman Shareef, Muhammad Kazim Zargaham, Ahsan Ibrahim, et al.Pageof 408