| 1. |
- Azuri, Ido, et al.
(författare)
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Fe-porphyrin on Co(001) and Cu(001) : A Comparative Dispersion-augmented Density Functional Theory Study
- 2020
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Ingår i: Israel Journal of Chemistry. - : Wiley. - 0021-2148 .- 1869-5868. ; 60:8-9, s. 870-875
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Tidskriftsartikel (refereegranskat)abstract
- We present a comparative density functional theory (DFT) investigation of the interaction of the iron porphyrin (FeP) molecule with the metallic Co(001) and Cu(001) surfaces, with the aim of elucidating the effect of different choices for the treatment of dispersion. We compare a GGA+U approach, several flavors of dispersion-augmented terms, and two variants of the vdW-DF approach, which treats long-range correlation explicitly. For the Co surface, we find that all approaches predict chemisorption and a high-spin state, although vdW-DF functionals generally predict weaker bonds and weaker chemisorption. For the Cu surface, we find that the functionals augmented by pair-wise dispersion once again predict chemisorption and a preferred HS state, but the vdW-DF functionals predict physisorption and a LS state. These results demonstrate the importance of careful assessment of the level of theory at which dispersion is treated, as this may have significant quantitative and even qualitative effects on the predictions made. The results also call for additional experimental data for these systems.
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| 2. |
- Fransson, Jonas, 1970-
(författare)
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The Chiral Induced Spin Selectivity Effect What It Is, What It Is Not, And Why It Matters
- 2022
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Ingår i: Israel Journal of Chemistry. - : Wiley-VCH Verlagsgesellschaft. - 0021-2148 .- 1869-5868. ; 62:11-12
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Tidskriftsartikel (refereegranskat)abstract
- The chiral induced spin selectivity effect is an excited states phenomenon, which can be probed using photo-spectroscopy as well as transport measurements. On the one hand such measurements represent averaged quantities, on the other hand nearly all theoretical descriptions, with only a few exceptions, have been concerned with energy dependent properties of the pertinent structures. While those properties may or may not be relevant for the chiral induced spin selectivity effect, many of those properties have been attributed as being the, or part of the, origins of the effect. Here, it is demonstrated that, for instance, the spin-resolved transmission provides little, if any, information about the chiral induced spin selectivity effect. Moreover, although effective single-electron theory can be used in this context, reasons are given for why such descriptions are not viable.
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| 3. |
- Friedman, Ran, et al.
(författare)
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Simulations Studies of Protein Kinases that are Molecular Targets in Cancer
- 2020
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Ingår i: Israel Journal of Chemistry. - : John Wiley & Sons. - 0021-2148 .- 1869-5868. ; 60:7, s. 667-680
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Forskningsöversikt (refereegranskat)abstract
- Protein kinases are enzymes with partially overlapping specificities, many of which are important clinical targets. In this article, we give some background on protein kinases and discuss in more depth four such enzymes that have been studied in our labs using computer simulations. The combination of molecular dynamics simulations and enzyme or cell growth experiments was instrumental to explain why certain mutations lead (or do not lead) to resistance to targeted therapy aimed at these proteins. Stochastic network simulations were used to study protein-protein interactions and suggest points for intervention against tumour growth.
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| 4. |
- Hammarström, Per
(författare)
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The Transthyretin Protein and Amyloidosis - an Extraordinary Chemical Biology Platform
- 2024
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Ingår i: Israel Journal of Chemistry. - : WILEY-V C H VERLAG GMBH. - 0021-2148.
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Forskningsöversikt (refereegranskat)abstract
- The amyloidoses are diseases caused by accumulation of amyloid fibrils from over 40 different human misfolded proteins in various organs of the body depending on precursor protein. Amyloidogenesis is a self-perpetuating reaction with deleterious consequences causing degeneration in cells and organs where depositions occur. Transthyretin, TTR, is an amyloidogenic protein causing sporadic disease from the wild-type protein during aging and from numerous different autosomal dominant familial mutations at earlier ages depending on the sequence of the hereditary variant. Until recently the disease process was poorly understood, and therapies were scarce. Over the past decades, spurred by clinical data, using chemical biology research, the mechanisms of TTR production and misfolding have been elucidated affording almost complete coverage of the TTR amyloidogenesis pathway to be targeted. This translational science success has provided a plethora of therapeutic options for the TTR amyloidoses providing an inspiring example for success in previously intractable diseases. image
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| 5. |
- Sjödin, Birgitta, et al.
(författare)
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Possible Approaches to Drug Delivery via Glutathione Transferase Proteins and Chitosan
- 2023
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Ingår i: Israel Journal of Chemistry. - 0021-2148. ; 63:10-11
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Tidskriftsartikel (refereegranskat)abstract
- Novel means of drug delivery are in great demand in particular for the administration of macromolecules. Glutathione transferase proteins can undergo cellular uptake and thereby deliver pharmaceutical cargo to intracellular sites. The proteins are soluble and can be produced in large quantities by facile bacterial expression. Molecular engineering may endow the proteins with signal sequences directing the delivery to specific intracellular targets and escape domains that facilitate cargo release from endosomes. Sequences providing high affinity for nucleic acids may find use in vaccines based on DNA or RNA. The combination of chitosan and glutathione transferase synergistically enhances the cellular uptake of the protein. Engineered glutathione transferase proteins offer great potential in the area of drug delivery research.
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