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The 10th Iranian Physical Chemistry Seminar

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
QM/MM study of the catalytic reaction of potato epoxide hydrolase

May 7, 2026 5:01:37 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Design and Discovery of Novel Quinazoline Derivatives as HER2 Inhibitors for Targeted Cancer Therapy

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
هیبریدهای تریازول-پیریمیدین به عنوان مهارکننده‌های EGFR از طریق سنتز، ارزیابی درون‌کامپیوتری (In Silico)، درون‌کشتگاهی (In Vitro) و درون‌تنی (In Vivo) به عنوان عوامل ضدسرطان

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Integrated Strategies for Designing Novel Thiazolidine-2, 4-Dione-Oxazole Derivatives as PPAR-γ Agonists: 3D-QSAR, Virtual Screening and Molecular Dynamics Simulations

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Combined Computational Techniques for Discovery of Novel Pyrazolo[3,4-d]pyrimidine Derivatives as PAK1 Inhibitors

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Copper-catalyzed simultaneous dehydrogenation and enantioselective allylic oxidation of alkanes using chiral heterogeneous ligands to produce allylic esters and theoretical investigation of the mechanism

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Discovery of new Glyoxalase I inhibitors by repurposing of FDA-approved drugs: An in silico study

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
QM/MM study of the catalytic reaction of aphid myrosinase

Jan 19, 2026 12:11:46 PM

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Integrated fragment-based drug design and virtual screening techniques for exploring the antidiabetic potential of thiazolidine-2,4-diones: Design, synthesis and in vivo studies

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
In Silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Designing New Anti-Cancer Agent

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics Study

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxin

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Theoretical Study of the kinetic-isotope effect on the catalytic reaction of the Escherichia coli Glyoxalase I

Jan 19, 2026 12:11:46 PM

model.resource.ir.sain.university.scholarly.model.UniversityScholarly
Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins

Jan 19, 2026 12:11:47 PM

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