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Dalton Transactions (Cambridge, England : 2003)|March 11, 2025
Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics studyJavad Shirazi, Sonia Jafari, Ulf Ryde, et al.Frontiers in Molecular Biosciences|March 20, 2023
Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxinYasser Ahmadi Moghaddam, Asad Maroufi, Sara Zareei, et al.Scientific Reports|July 22, 2024
Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangementMaryam Haji Dehabadi, Hamid Saidi, Faezeh Zafari, et al.Journal of Chemical Theory and Computation|July 6, 2026
Benchmark Study for Calculations of pKa Values of Metal Ligands in ProteinsMaryam Haji Dehabadi, Mehdi Irani, Sonia Jafari, et al.Inorganic Chemistry|April 11, 2022
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in ProteinsSonia Jafari, Yakini A Tavares Santos, Justin Bergmann, et al.European Journal of Medicinal Chemistry|October 4, 2023
Integrated fragment-based drug design and virtual screening techniques for exploring the antidiabetic potential of thiazolidine-2,4-diones: Design, synthesis and in vivo studiesShankar Gupta, Gurkaran Singh Baweja, Shamsher Singh, et al.Biochemistry|January 22, 2013
Amino acid oxidation of Candida antarctica lipase B studied by molecular dynamics simulations and site-directed mutagenesisMehdi Irani, Ulrika Törnvall, Samuel Genheden, et al.Inorganic Chemistry|February 4, 2020
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase ISonia Jafari, Ulf Ryde, Adam Emad Ahmed Fouda, et al.Drug Development Research|September 8, 2025
Triazole-Pyrimidine Hybrids as EGFR Inhibitors via Synthesis, In Silico, In Vitro, and In Vivo Evaluation as Anticancer AgentsRahul Dubey, Shankar Gupta, Rajveer Singh, et al.ACS Synthetic Biology|June 30, 2026
Rational Design of Linalool Dehydratase-Isomerase Enables Efficient Conversion of Phytol to NeophytadieneFurong Wang, Xinhao Han, Mehdi Irani, et al.Pageof 2