Mehdi Irani

Journal Papers

1. "Robust and predictive QSAR models for predicting the D2, 5-HT1A, and 5-HT2A inhibition activities of fused tricyclic heterocycle piperazine (piperidine) derivatives as atypical antipsychotic drugs"
   
   JOURNAL OF MOLECULAR STRUCTURE، 1400
2. "Robust and predictive QSAR models for predicting the D2, 5-HT1A, and 5-HT2A inhibition activities of fused tricyclic heterocycle piperazine (piperidine) derivatives as atypical antipsychotic drugs"
   
   JOURNAL OF MOLECULAR STRUCTURE، 1400
3. "Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxin"
   
   Frontiers in Molecular Biosciences، 1400
4. "Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules"
   
   SAR AND QSAR IN ENVIRONMENTAL RESEARCH، 1400
5. "بررسی نظری اثر ایزوتوپی-سینتیکی بر روی واکنش کاتالیستی آنزیم گلی اکسالازI از باکتری ایشریچیاکولای"
   
   پژوهش های شیمی، 1400
6. "Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins"
   
   INORGANIC CHEMISTRY، 1400
7. "In-silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Designing New Anti-Cancer Agent"
   
   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING، 1400
8. "Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations"
   
   COMPUTATIONAL AND THEORETICAL CHEMISTRY، 1399
9. "بررسی نظری شیمی گزینی آنزیم استیلن هیدراتاز"
   
   پژوهش های شیمی، 1398
10. "QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues"
    
    Journal of Chemical Theory and Computation، 1398
11. "Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations"
    
    Scientific Reports، 1398
12. "Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I?"
    
    COMPUTATIONAL AND THEORETICAL CHEMISTRY، 1398
13. "Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study"
    
    INORGANIC CHEMISTRY، 1398
14. "پیشنویس پژوهش ثبت شده در 1400/01/25 5:30:45 ب.ظ"
    
    Scientific Reports، 1398
15. "QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I"
    
    Results in Chemistry، 1397
16. "QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I"
    
    Results in Chemistry، 1397
17. "جذب سطحی و تخریب فتوکاتالیزی ماده رنگزای رودامین ب با نانو ذرات کادمیم سلنید و کادمیم سولفید"
    
    شیمی کاربردی، 1397
18. "Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I"
    
    INORGANIC CHEMISTRY، 1397
19. "Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I"
    
    INORGANIC CHEMISTRY، 1396
20. "Selective aerobic photocatalytic oxidation of benzyl alcohol over spherical structured WO3/TiO2 nanocomposite under visible light irradiation"
    
    JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY، 1396
21. "Catalytic mechanism of human glyoxalase I studied by quantum mechanical cluster calculations"
    
    JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC، 1394
22. "Photocatalytic degradation of Methylene Blue with ZnO nanoparticles; a joint experimental and theoretical study"
    
    Journal of the Mexican Chemical Society، 1394
23. "Enantioselectivity of lipase B from Candida antarctica in the transesterification reaction of (R; S)-1-phenylethanol and S-ethyl thio-octanoate; a density functional study"
    
    Scientia Iranica، 1393
24. "Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis"
    
    Biochemistry، 1390
25. "Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis"
    
    Biochemistry، 1390
26. "A density functional theory study of cyclization of citronellal"
    
    Progress In Reaction Kinetics And Mechanism، 1390
27. "Theoretical study of protic solvents hydrogen bonding effect, on the reaction of cyclopentadiene and vinyl acetate; apart from the bulk properties"
    
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM، 1387
28. "A joint experimental and theoretical study of kinetic and mechanism of rearrangement of allyl p-tolyl ether"
    
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM، 1386
29. "Theoretical study of solvent and substituent effects on the reactions of 1,4-benzoquinone with Cyclopentadiene and Cyclohexadiene derivatives"
    
    Progress In Reaction Kinetics And Mechanism، 1385
30. "Theoretical study of kinetics and mechanism of reactions of Hydroxylamine and Amineoxide anion with Methyl Iodide in gas and aqueous phases"
    
    Progress In Reaction Kinetics And Mechanism، 1384

Conference Papers

1. "طراحی پروتئین هیبرید با اثر ضد توموری بر اساس سم گیاهی ریسین و ارزیابی ساختاری و عملکردی آن با استفاده از شبیه سازی دینامیک مولکولی"
   
   بیست و دومین کنگره ملی و دهمین کنگره بین المللی زیست شناسی ایران، 1401
2. "Hydrolysis of S-D-lactoylglutathione By Glyoxalase II, a Theoretical Study"
   
   بیست و یکمین کنگره بین المللی شیمی انجمن شیمی ایران، 1401
3. "Effects of metal ions substitution on Glyoxalase I activity"
   
   بیست و یکمین کنگره بین المللی شیمی انجمن شیمی ایران، 1401
4. "Protonation states of titrable residues in Escherichia Coli Glyoxalase I"
   
   بیست و یکمین کنگره بین المللی شیمی انجمن شیمی ایران، 1401
5. "Theoretical study of geometries and energetics of adsorption of benzyl alcohol, benzaldehyde and benzoic acid on CdS and CdSe nanostructures"
   
   بیست و یکمین کنفرانس شیمی فیزیک ایران، 1397
6. "Protonation states of the active site glutamates of β-galactosidase; a molecular dynamics study"
   
   بیست و یکمین کنفرانس شیمی فیزیک ایران، 1397
7. "Investigating the different environments of active site glutamates of Glyoxalase І"
   
   هفتمین همایش بیوانفورماتیک ایران، 1396
8. "Thr-101 and HOH-404 in proton exchange of glutathiohydroxyacetone by Glyoxalase І"
   
   هفتمین همایش بیوانفورماتیک ایران، 1396
9. "Chemoselectivity of acetylene hydratase towards afew amines and alchols"
   
   هفتمین همایش بیوانفورماتیک ایران، 1396
10. "Stereospecific proton exchange of Glutathiohydroxyacetone by Glyoxalase І: A DFT study"
    
    Swedish Theoretical Chemistry 2016، 1395
11. "Adsorption of anabasine by CdSe nanoparticles; a theroretical study"
    
    بیست و سومین سمینار شیمی آلی ایران، 1394
12. "Kinetic isotopic effect on catalytic reaction of escherichia coli glyoxalase I; a theoretical study"
    
    بیست و سومین سمینار شیمی آلی ایران، 1394
13. "Catalytic reaction of Bacillus circulans β-galactosidase; a theoretical study"
    
    بیست و سومین سمینار شیمی آلی ایران، 1394
14. "Adsorption and photocatalytic degradation of Carbendazim by ZnO nanoparticles: A joint theoretical and experimental study"
    
    پنجمین همایش بین المللی علوم و فناوری نانو، 1393
15. "Catalytic Reaction of Escherichia coli Glyoxalase I: A Theoretical Study"
    
    هفدهمین کنفرانس شیمی فیزیک ایران، 1393
16. "Enantioselectivity of lipase B from Candida Antarctica in the transesterification reaction of (R,S)-1-phenylethanol and S-ethyl thiooctanoate; a density functional study"
    
    پنجمین همایش بیوانفورماتیک ایران، 1393
17. "Site-directed mutagenesis and amino acid oxidation of Candida Antarctica lipase B studied by molecular dynamics simulations"
    
    پنجمین همایش بیوانفورماتیک ایران، 1393
18. "Theoretical investigation of catalytic mechanism and stereo specificity of human Glyoxalase I"
    
    شانزدهمین کنگره شیمی ایران، 1392
19. "Molecular Dynamics Simulations of Amino Acid Oxidation of Lipase B"
    
    شانزدهمین کنگره شیمی ایران، 1392
20. "A QM/MM study of catalytic mechanism of human Glyoxalase I"
    
    پانزدهمین کنفرانس شیمی فیزیک ایران، 1391
21. "A joint experimental and theoretical study of kinetics and mechanims of rearangment of allyl p-tolyl ether"
    
    12thIran. Physical Chem. Seminar، 1388
22. "Investigation of Solvent effects on reactivity of Cis- 5 diaminedichloroplatinum (II); a quantum mechanics and Monte Carlo simulation study"
    
    12thIran. Physical Chem. Seminar، 1388
23. "Theoretical study of solvent and substituent effects on the Diels-Alder reactions"
    
    11th Iranian Physical Chemistry Seminar، 1387
24. "Kinetics and Mechanism of Hydroxylamine and Amine oxide ion reactions with Methyl iodide; Theoretical Approach"
    
    The 10th Iranian Physical Chemistry Seminar، 1386