Publications since 2010 (Lifetime numbering Reverse Chronological order)

For a complete list, see: AR_CV

2010 - 2020

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Badran, Ismail ; Rauk, Arvi ; Shi, Yujun, New Orbital Symmetry-Allowed Route for Cycloreversion of Silacyclobutane and Its Methyl Derivatives, JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123(9), 1749-1757.


Stanley, K. A. Opare and Arvi Rauk, Pseudopeptide Designed to Inhibit Oligomerisation and Redox Chemistry in Alzheimer's Disease, J. Phys. Chem B, 2019,123, 5206-5215: DOI: 10.1021/acs.jpcb.9b01665


Banafsheh Mehrazma and Arvi Rauk, Exploring amyloid-beta dimer structure using molecular dynamics simulations, J. Phys. Chem. A, 2019, 123, 4658-4670.


Badran, Ismail; Rauk, Arvi; Shi, Yujun, New Orbital Symmetry Allowed Route for Cycloreversion of Silacyclobutane and Its Methyl Derivatives, J. Phys. Chem. A, Manuscript ID: jp-2018-08071z.R3


Banafsheh Mehrazma, Stanley Opare, Anahit Petoyan and Arvi Rauk, D-Amino Acid Pseudopeptides as Potential Amyloid-Beta Aggregation Inhibitors, Molecules, 2018, 23, 2387; doi:10.3390/molecules23092387


Arvi Rauk, ß-N-Methylamino-L-alanine (BMAA) and Alzheimer's, J. Phys. Chem. B, 2018, 122(16):4472-4480. DOI 10.1021/acs.jpcb.8b01641


Stanley K. A. Opare and Arvi Rauk, Copper(I) chelators for Alzheimer's disease, J. Phys. Chem. B 2017, 121 (50), 11304-11310: DOI: 10.1021/acs.jpcb.7b10480


Alexander Tennant, Arvi Rauk, and Michael Wieser, Computational Modelling of the Redistribution of Copper Isotopes by Proteins in the Liver, Metallomics, 2017, 9, 1809-1819, DOI:10.1039/C7MT00248C


Banafsheh Mehrazma; Morgan Robinson; Stanley Opare; Anahit Petoyan; Jennifer Lou; Francis T Hane; Arvi Rauk; Zoya Leonenko, Pseudopeptide amyloid-<beta> blocking inhibitors: Molecular Dynamics and Single Molecule Force Spectroscopy study.   BBA - Proteins and Proteomics. SI: Biophysics in Canada. 2017, 1865, 1707-1718.


Zohreh Amini, Mohammad Hossein Fatemi and Arvi Rauk, Molecular Dynamics studies of a b-sheet blocking peptide with the Amyloid Beta Peptide of Alzheimer's Disease, Can. J. Chem. 2016, 94(10): 833-841; DOI: 10.1139/cjc-2016-0267


Banafsheh Mehrazma, Anahit Petoyan, Stanley K. A. Opare, and Arvi Rauk, Interaction of N-AcAb(13-23)NH2, the Self-Recognition Site Of the Beta Amyloid Peptide with Beta-Sheet-Blocking Peptides: Site and Edge Specificity, Can J. Chem. 2016, 94, 583-592.DOI: 10.1139/cjc-2016-0033.


S. K. A. Opare, A. Petoyan, B. Mehrazma, and A. Rauk, Molecular Dynamics Study of the Monomers and Dimers of N-Ac-Ab(13-23)NH2: On the Effect of pH on the Aggregation of the Amyloid Beta Peptide of Alzheimer.s Disease, Canadian Journal of Chemistry, 2016, 94(4): 273-281, 10.1139/cjc-2015-0036 


Francis Hane, Brenda Yasie Lee, Anahit Petoyan, Arvi Rauk, and Zoya Leonenko, Testing Synthetic Amyloid-? Aggregation Inhibitor Using Single Molecule Atomic Force Spectroscopy, Journal of Biosensors and Bioelectronics, 2014, 54: 492-498:


Samira Azimi and Arvi Rauk,  Fe(III)-Heme Complexes with the Amyloid Beta Peptide of Alzheimer's Disease: QM/MM Investigations of Binding and Redox Properties,   Journal of Chemical Theory and Computation, 2013, 9 (9), pp 4233-4242: DOI: 10.1021/ct400364b.


Ismail Badran, Arvi Rauk, and Yujun Shi, A theoretical study on the ring-opening of 1,3-disalacyclobutane and H2 elimination, J. Phy. Chem. A, 2012, 116, 11806-11816: DOI: 10.1021/jp3087122   


Press, David J.; McNeil, Nicole M. R.; Rauk, A.; Back, T. G., NMR and Computational Studies of the Configurational Properties of Spirodioxyselenuranes that Act as GPx Mimetics.  Are Dynamic Exchange Processes or Temperature-Dependent Chemical Shifts Involved? - J. Org. Chem., 2012, 77, 9268-9276: DOI: 10.1021/jo301846a   


Azimi, S.; Rauk, A., The Binding of Fe(II)-Heme to the Amyloid Beta Peptide of Alzheimer's Disease: QM/MM Investigations,  Journal of Chemical Theory and Computation, 8, 5150-5158 2012. DOI: 10.1021/ct300716p 


T. Wondimagegn and A. Rauk, The Structures and Stabilities of the complexes of biologically available ligands with Fe(II)-Porphine: an ab initio study, J. Phys. Chem. B, 2012, 116, 10301-10310: DOI: 10.1021/jp305864y   


 Rauk, A.,The Involvement of Redox Active Metals in Alzheimer's Disease: What Can Computational Chemistry Tell Us?  International Journal of Chemical Modelling, 2016, 8, 185-198.


Michael H. Benn, Arvi Rauk, and Thomas W. Swaddle, Measurement of the interaction of aqueous copper(II) with a model amyloid-â protein fragment — Interference from buffers.  Can. J. Chem. 89: 1429–1444 (2011): DOI: 10.1139/V11-101 


S. Azimi and A. Rauk. On the Involvement of Copper binding to the N-Terminus of the Amyloid Beta Peptide of Alzheimer's Disease: A Computational Study, Int. J. Alzheimers Dis.  vol. 2011, Article ID 539762, 15 pages, 2011. doi:10.4061/2011/539762


J. Ali-Torres, L. Rodriguez-Santiago, M. Sodupe, and A. Rauk, Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer's disease: An ab initio Study, J. Phys. Chem. A, 2011,115(45),12523-30. Epub 2011 Jun 16: DOI: 10.1021/jp2026626


T. Wondimagegn and A. Rauk, The Structures and Stabilities of the complexes of biologically available ligands with Fe(III)-Porphine: an ab initio study, J. Phys. Chem. B, 115 ( 2011), 569-579.DOI: 10.1021/jp1090747 


M. H. Benn, M. Parvez, N. B. Perry, A. Rauk, and J. W. van Klink, H09289. Correction of a Reported Xanthone Synthesis: the Preparation of a Benzo[c]coumarin, Helv. Chim. Acta , 93 (2010) 389-394.DOI: 10.1002/hlca.200900289

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1990 - 1999