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Journal Abstract Search

196 related items for PubMed ID: 17718544

  • 21. A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models.
    Alstrup Lie M, Schiøtt B.
    J Comput Chem; 2008 May; 29(7):1037-47. PubMed ID: 18058864
    [Abstract] [Full Text] [Related]

  • 22. Proton Transfer and SN 2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx.
    Dalla Tiezza M, Bickelhaupt FM, Flohé L, Orian L.
    Chempluschem; 2021 Apr; 86(4):525-532. PubMed ID: 33215863
    [Abstract] [Full Text] [Related]

  • 23. Density functional theory study of the platinum-catalyzed cyclopropanation reaction with olefin.
    Geng Z, Yan P, Wang Y, Yao X, Han Y, Liang J.
    J Phys Chem A; 2007 Oct 04; 111(39):9961-8. PubMed ID: 17760428
    [Abstract] [Full Text] [Related]

  • 24. Computational kinetic modeling of the selenol catalytic activity as the glutathione peroxidase nanomimic.
    Kheirabadi R, Izadyar M, Housiandokht MR.
    J Theor Biol; 2016 Nov 21; 409():108-114. PubMed ID: 27596529
    [Abstract] [Full Text] [Related]

  • 25. Density functional study of the conformations and intramolecular proton transfer in thiohydroxamic acids.
    Kakkar R, Dua A, Zaidi S.
    Org Biomol Chem; 2007 Feb 07; 5(3):547-57. PubMed ID: 17252138
    [Abstract] [Full Text] [Related]

  • 26. Biomimetic studies on selenoenzymes: modeling the role of proximal histidines in thioredoxin reductases.
    Sarma BK, Mugesh G.
    Inorg Chem; 2006 Jul 10; 45(14):5307-14. PubMed ID: 16813393
    [Abstract] [Full Text] [Related]

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  • 28. DFT study of the mechanisms of in water Au(I)-catalyzed tandem [3,3]-rearrangement/Nazarov reaction/[1,2]-hydrogen shift of enynyl acetates: a proton-transport catalysis strategy in the water-catalyzed [1,2]-hydrogen shift.
    Shi FQ, Li X, Xia Y, Zhang L, Yu ZX.
    J Am Chem Soc; 2007 Dec 19; 129(50):15503-12. PubMed ID: 18027935
    [Abstract] [Full Text] [Related]

  • 29. Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic.
    Kheirabadi R, Izadyar M.
    J Phys Chem A; 2016 Dec 29; 120(51):10108-10115. PubMed ID: 27983850
    [Abstract] [Full Text] [Related]

  • 30. Mechanism of thiolate-disulfide interchange reactions in biochemistry.
    Bach RD, Dmitrenko O, Thorpe C.
    J Org Chem; 2008 Jan 04; 73(1):12-21. PubMed ID: 18052192
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  • 32. Methylene transfer or carbometalation? A theoretical study to determine the mechanism of lithium carbenoid-promoted cyclopropanation reactions in aggregation and solvation States.
    Ke Z, Zhao C, Phillips DL.
    J Org Chem; 2007 Feb 02; 72(3):848-60. PubMed ID: 17253804
    [Abstract] [Full Text] [Related]

  • 33. Theoretical study of the acid-promoted hydrolysis of oxazolin-5-one: a microhydration model.
    Zeng Y, Xue Y, Yan G.
    J Phys Chem B; 2008 Aug 28; 112(34):10659-67. PubMed ID: 18680333
    [Abstract] [Full Text] [Related]

  • 34. Proton exchanges between phenols and ammonia or amines: a computational study.
    Lu YX, Zou JW, Jin ZM, Wang YH, Zhang HX, Jiang YJ, Yu QS.
    J Phys Chem A; 2006 Jul 27; 110(29):9261-6. PubMed ID: 16854042
    [Abstract] [Full Text] [Related]

  • 35. A quantum mechanics/molecular mechanics study of the catalytic mechanism and product specificity of viral histone lysine methyltransferase.
    Zhang X, Bruice TC.
    Biochemistry; 2007 Aug 28; 46(34):9743-51. PubMed ID: 17676763
    [Abstract] [Full Text] [Related]

  • 36. Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease.
    Kóna J.
    Org Biomol Chem; 2008 Jan 21; 6(2):359-65. PubMed ID: 18175006
    [Abstract] [Full Text] [Related]

  • 37. Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory.
    Hughes TF, Friesner RA.
    J Phys Chem B; 2011 Jul 28; 115(29):9280-9. PubMed ID: 21678966
    [Abstract] [Full Text] [Related]

  • 38. Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.
    Takahashi H, Tanabe K, Aketa M, Kishi R, Furukawa S, Nakano M.
    J Chem Phys; 2007 Feb 28; 126(8):084508. PubMed ID: 17343459
    [Abstract] [Full Text] [Related]

  • 39. QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam.
    Altarsha M, Wang D, Benighaus T, Kumar D, Thiel W.
    J Phys Chem B; 2009 Jul 16; 113(28):9577-88. PubMed ID: 19537775
    [Abstract] [Full Text] [Related]

  • 40. Block copolymer micelles as matrixes for incorporating diselenide compounds: a model system for a water-soluble glutathione peroxidase mimic fine-tuned by ionic strength.
    Wang Y, Xu H, Ma N, Wang Z, Zhang X, Liu J, Shen J.
    Langmuir; 2006 Jun 20; 22(13):5552-5. PubMed ID: 16768472
    [Abstract] [Full Text] [Related]

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