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Journal of Molecular Graphics & Modelling|April 12, 2026
In silico screening reveals natural compounds from Ashwagandha, Haritaki, and Tilpushpi as potential inhibitors of tumor-promoting ornithine decarboxylasePreeti Nanda Sahu, Smruti Mishra, Anik SenJournal of Molecular Graphics & Modelling|April 25, 2026
Structure-based design and molecular modelling of n-propylcarbazole-1,3-thiazole hybrids as potent α-glucosidase inhibitors: Kinetic, in vitro, and in vivo evaluationNgoc Huyen Tran Nguyen, Van Thoi Nguyen, Duy Khanh Nguyen, et al.Journal of Molecular Graphics & Modelling|May 6, 2026
Molecular insights into the dual-glycoprotein surface layer of the oral bacterium Tannerella serpentiformisStephanie Grill-Walcher, Andreas Breitwieser, Muhammad Afzal, et al.Journal of Molecular Graphics & Modelling|April 29, 2026
Elucidating the corrosion inhibition mechanism of benzimidazole-based molecules on carbon steel: An integrated experimental and DFT/DFTB/MD molecular modelling studyC Halioui, N Timoudan, J Bensalah, et al.Journal of Molecular Graphics & Modelling|March 28, 2026
Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkeneMukhtar Ahmed, Oval Yadav, Sunita Srivastava, et al.Journal of Molecular Graphics & Modelling|May 14, 2026
Advance sensing of high energy explosive: A DFT-Based study of C5N framework performanceRahul Tiwari, Mamta Gautam, Shweta Sharma, et al.Journal of Molecular Graphics & Modelling|May 13, 2026
Integrating molecular representations for machine learning-based virtual screening of Glutaminyl Cyclase inhibitorsHoang Manh Ha, Hoang Trung Tung, Nguyen Viet Anh, et al.Journal of Molecular Graphics & Modelling|February 22, 2026
Design of new thiophene-based hole transport materials for high-efficiency perovskite solar cells: A DFT study and Monte Carlo simulationsMohamed Adadi, Khalid Said, Rahma El Mouhi, et al.Journal of Molecular Graphics & Modelling|March 13, 2026
Computational insights into the corrosion inhibition mechanism of daidzein on Al(AA7075) alloy in NaCl solution: A DFT and molecular dynamics studyAjike Eziyi Emea, Lebe A Nnanna, Chijioke I Oriaku, et al.Journal of Molecular Graphics & Modelling|March 14, 2026
Computational study of optoelectronic properties of Cu2-xAgxZnSnSe4 (x=0, 0.5, 1, 1.5, 2) compoundsR Madhavan, R Aram Senthil Srinivasan, R Meenakshi, et al.Pageof 407