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Journal of Molecular Graphics & Modelling|March 24, 2026
Probing gold cluster- Purine nucleobase interactions in aqueous environment: Insights from quantum mechanics and molecular simulationFatemeh Metvai, Sepideh Ketabi, Reza Rajaie Khorasani, et al.Journal of Molecular Graphics & Modelling|March 31, 2026
Interaction of amino acids and DNA nucleobases with copper: a comparative theoretical studyAndrey A Buglak, Yaroslav Yu Boldar, Ivan N Andreev, et al.Journal of Molecular Graphics & Modelling|March 31, 2026
Structure-based pharmacophore modeling and 3D-QSAR analysis toward the discovery of novel PAK1 inhibitors for the treatment of colorectal cancerMansour Al-Sayed Ahmad, Belal O Al-Najjar, Ibrahim Al-Deeb, et al.Journal of Molecular Graphics & Modelling|April 20, 2024
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sitesVan-The Le, Zi-Jun Zhan, Thi-Thu-Phuong Vu, et al.Journal of Molecular Graphics & Modelling|May 1, 2024
Molecular dynamics simulations of choline chloride and ascorbic acid deep eutectic solvents: Investigation of structural and dynamics propertiesKexin Cheng, Xuchen Xu, Jilun Song, et al.Journal of Molecular Graphics & Modelling|April 28, 2024
Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role of chemical complexityAlice Vermale, Lilian Khelladi, Javier Rojas-Nunez, et al.Journal of Molecular Graphics & Modelling|April 6, 2024
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutationsZhenlu Li, Congran Yue, Shangqiang Xie, et al.Journal of Molecular Graphics & Modelling|November 3, 2023
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solutionCrisciele Fontana, João Luiz de Meirelles, Hugo VerliJournal of Molecular Graphics & Modelling|November 1, 2023
Structures of DMSO clusters and quantum cluster equilibrium (QCE)Alhadji Malloum, Jeanet ConradieJournal of Molecular Graphics & Modelling|September 11, 2023
Computational screening of metalloporphyrin-based drug carriers for antitumor drug 5-fluorouracilYa-Xing Guo, Bin Liu, Wen-Lu Wang, et al.Pageof 408