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Journal of Molecular Graphics & Modelling|May 11, 2026
A computational study on the adsorption and sensing of gabapentin by pristine and doped B12N12 nanocagesSeyda AydogduJournal of Molecular Graphics & Modelling|May 3, 2026
Unambiguous Polaron and bipolaron localization in the novel conducting polymer poly(durentetraoxidithiophene) (PDTODT) through electronic structure calculationsClaudia Torres, Bernardo A Frontana-Uribe, Joaquín Barroso-FloresJournal of Molecular Graphics & Modelling|April 23, 2026
A conserved fold in a sea of sequence divergence: A theoretical and evolutionary model of the acid sphingomyelinase domainSairy Yarely Andrade-Guillen, José A Martínez-Álvarez, Jennifer Isabel López-Pérez, et al.Journal of Molecular Graphics & Modelling|April 21, 2026
Extended carbon nanocones derived from non-graphene two-dimensional allotropes: A combined DFT and molecular dynamics studyDavid L Azevedo, Samir S Coutinho, Willian O Santos, et al.Journal of Molecular Graphics & Modelling|April 16, 2026
Micro-structural analysis of aqueous uranyl ions (UO22+) during the course of forward and back extraction in A biphasic system using all atom atomistic simulationsArya Das, Sk Musharaf AliJournal 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.Pageof 401