| 1. |
- Lidskog, Anna, et al.
(författare)
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Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions
- 2021
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Ingår i: Chemistry - A European Journal. - : Wiley. - 0947-6539 .- 1521-3765. ; 27:42, s. 10883-10897
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Tidskriftsartikel (refereegranskat)abstract
- A bis(18-crown-6) Tröger's base receptor and 4-substituted hepta-1,7-diyl bisammonium salt ligands have been used as a model system to study the interactions between non-polar side chains of peptides and an aromatic cavity of a protein. NMR titrations and NOESY/ROESY NMR spectroscopy were used to analyze the discrimination of the ligands by the receptor based on the substituent of the ligand, both quantitatively (free binding energies) and qualitatively (conformations). The analysis showed that an all-anti conformation of the heptane chain was preferred for most of the ligands, both free and when bound to the receptor, and that for all of the receptor-ligand complexes, the substituent was located inside or partly inside of the aromatic cavity of the receptor. We estimated the free binding energy of a methyl- and a phenyl group to an aromatic cavity, via CH-π, and combined aromatic CH-π and π-π interactions to be −1.7 and −3.3 kJ mol−1, respectively. The experimental results were used to assess the accuracy of different computational methods, including molecular mechanics (MM) and density functional theory (DFT) methods, showing that MM was superior.
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| 2. |
- Aspelin, Vidar, et al.
(författare)
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Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
- 2022
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 1520-5126 .- 0002-7863. ; 144:7, s. 2921-2932
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Tidskriftsartikel (refereegranskat)abstract
- The consecutive binding of two potassium ions to a bis(18-crown-6) analogue of Tröger’s base (BCETB) in water was studied by isothermal titration calorimetry using four different salts, KCl, KI, KSCN, and K2SO4. A counterintuitive result was observed: the enthalpy change associated with the binding of the second ion is more negative than that of the first (ΔH°bind,2 < ΔH°bind,1). This remarkable finding is supported by continuum electrostatic theory as well as by atomic scale replica exchange molecular dynamics simulations, where the latter robustly reproduces experimental trends for all simulated salts, KCl, KI, and KSCN, using multiple force fields. While an enthalpic K+–K+attraction in water poses a small, but fundamentally important, contribution to the overall interaction, the probability of the collapsed conformation (COL) of BCETB, where both crown ether moieties (CEs) of BCETB are bent in toward the cavity, was found to increase successively upon binding of the first and second potassium ions. The promotion of the COL conformation reveals favorable intrinsic interactions between the potassium coordinated CEs, which further contribute to the observation that ΔH°bind,2 < ΔH°bind,1. While the observed trend is independent of the counterion, the origin of the significantly larger magnitude of the difference ΔH°bind,2 - ΔH°bind,1 observed experimentally for KSCN was studied in light of the weaker hydration of the thiocyanate anion, resulting in an enrichment of thiocyanate ions close to BCETB compared to the other studied counterions.
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| 3. |
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| 4. |
- Li, Yutang, et al.
(författare)
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Enantiotopic Discrimination by Coordination-Desymmetrized meso-Ligands
- 2020
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Ingår i: ChemCatChem. - : Wiley. - 1867-3880 .- 1867-3899. ; 12:6, s. 1575-1579
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Tidskriftsartikel (refereegranskat)abstract
- The first examples of enantiopure catalysts that are chiral merely due to coordination of different metal ions at enantiotopic positions of an achiral meso-ligand are reported. These catalysts exhibit a pseudo-Cs symmetry and are able to catalyze reactions demanding simultaneous involvement of two catalytic sites. The latter was demonstrated by application in the asymmetric ring-opening of meso-epoxides.
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| 5. |
- Lidskog, Anna, et al.
(författare)
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Asymmetric ring-opening of epoxides catalyzed by metal–salen complexes
- 2020
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Ingår i: Catalysts. - : MDPI AG. - 2073-4344. ; 10:6
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Tidskriftsartikel (refereegranskat)abstract
- The asymmetric ring-opening of epoxides is an important reaction in organic synthesis, since it allows for the enantioselective installation of two vicinal functional groups with specific stereochemistry within one step from a highly available starting material. An effective class of catalysts for the asymmetric ring-opening of epoxides is metal–salen complexes. This review summarizes the development of metal–salen catalyzed enantioselective desymmetrization of meso-epoxides and kinetic resolution of epoxides with various nucleophiles, including the design and application of both homogeneous- and heterogeneous epoxide-opening catalysts as well as multi-metallic covalent and supramolecular catalytic systems.
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| 6. |
- Lidskog, Anna
(författare)
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Bicyclo[3.3.1]nonanes as Scaffolds in Supramolecular Chemistry : From Host-Guest Systems to Hydrogen-Bonded Aggregates
- 2023
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis describes the use of bicyclo[3.3.1]nonane and its heteroanalogue 1,5- diazabicyclo[3.3.1]nonane as scaffolds in different supramolecular systems. The thesis is divided into two parts, with the first part (chapter 2–4) focusing on the development and applications of a synthetic receptor based on a Tröger’s base motif fused with 18-crown-6 moieties. In chapter 3, NMR titration methodology was used to determine relative association constants and binding energies of the binding between the receptor and differently substituted bisammonium ligands. A small but evident discrimination based solely on the substituent was found, with phenyl- and methyl-substituted ligands forming stronger receptor-ligand complexes than ligands with no or larger substituents. By combining the estimated relative binding energies with results from conformational analyses of the receptor-ligand complexes, the free binding energies between a methyl or a phenyl group and an aromatic cavity were estimated to -0.40 and -0.80 kcal/mol, respectively, which is comparable to previously reported values for similar CH-π and π-π interactions.In chapter 4, the consecutive binding of potassium ions to the same ditopic receptor in water is studied. ITC experiments revealed a counterintuitive result: that the binding of the second potassium ion is enthalpically favored compared to the binding of the first. A combination of experiments and simulations were employed to investigate how different factors influence the thermodynamics of the binding process, resulting in the finding that both the counterion and intrinsic favorable interactions between the two potassium-bound crown-ethers contribute to the observed thermodynamic trends. Although further investigations are needed to fully elucidate the different contributions, the herein presented study offers valuable insights into factors affecting receptor/ligand interactions in water.The second part of the thesis (chapter 5–6) describes hydrogen-bonding monomers capable of self- assembling into cyclic and tubular aggregates. With the aim of developing amphiphilic monomers, polyethylene glycol (PEG) chains were introduced to the bicyclic backbone of the monomers. The synthesis and self-assembly of two new PEGylated monomers is described and compared to previously reported alkylated analogues. Both new monomers were capable of forming hydrogen-bonded cyclic aggregates. The effect of the PEG chains on the aggregate stability was found to depend on the hydrogen bond strength. One of the monomers exhibited the desired amphiphilicity and could be extracted from an aqueos solution into a chloroform solution, where self-assembly into cyclic tetramers occurred.
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| 7. |
- Lidskog, Marie, et al.
(författare)
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Interprofessional education on a training ward for older people : students' conceptions of nurses, occupational therapists and social workers.
- 2007
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Ingår i: Journal of Interprofessional Care. - : Informa UK Limited. - 1356-1820 .- 1469-9567. ; 21:4, s. 387-399
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Tidskriftsartikel (refereegranskat)abstract
- Collaboration between professionals in health and social care is essential to meet the needs of the patient. The collaboration is dependent on knowledge and understanding of each other's roles. One means of improving communication and collaboration among professionals is interprofessional education. The aim of this study was to describe the variation in how students in nursing, occupational therapy and social work perceived their own and the other professions. Over a three-week period two interviews were conducted with each of 16 students who were on an interprofessional training ward for older people in a municipal setting in Sweden. A phenomenographical approach was used in the analysis of the interviews. The findings showed great variation in how the students perceived the professions, from simplistic in terms of tasks to a more complex conception in terms of knowledge, responsibility and values. Differences in the ways professions were described concerning their professional stance towards the patients were especially accentuated. The findings indicate that the students need opportunities for reflection on and scrutiny of each other's beliefs and knowledge. The influence of interprofessional education involving reflection on the different health-care professions needs to be explored in future research.
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| 8. |
- Lidskog, Marie, et al.
(författare)
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Learning about each other : Students' conceptions before and after interprofessional education on a training ward
- 2008
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Ingår i: Journal of Interprofessional Care. - : Informa UK Limited. - 1356-1820 .- 1469-9567. ; 22:5, s. 521-533
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Tidskriftsartikel (refereegranskat)abstract
- In interprofessional work the striving of the members of each profession to establish their own positive in-group identity can be a source of conflict and have a negative effect on care. To counteract this, interprofessional training wards (IPTWs) have been developed in Sweden. The aim of the present study was to investigate similarities and differences in how student nurses, student occupational therapists and student social workers perceived their own and the other two professions before and after clinical education on an IPTW. Sixteen students were interviewed before and after the training on an IPTW in municipal care for older people in Sweden. A coding scheme developed in an earlier study was used in the analysis of the interviews. The findings indicate that there are changes in the students' stereotyped views, enhancing understanding of each other's professions after three weeks' clinical education on the IPTW. In some areas, however, there are still discrepancies between the description of own profession and the others' understanding of this profession that need to be confronted. In interprofessional training during education in social and health care there needs to be a balance between on the one hand the particular professional identity, on the other the shared identity implied by membership of the health-care team focusing on a common goal.
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| 9. |
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| 10. |
- Lidskog, Marie, et al.
(författare)
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Learning through participating on an interprofessional training ward
- 2009
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Ingår i: Journal of Interprofessional Care. - : Informa UK Limited. - 1356-1820 .- 1469-9567. ; 23:5, s. 486-497
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Tidskriftsartikel (refereegranskat)abstract
- Learning in clinical education can be understood as a process of becoming a legitimate participant in the relevant context. Interprofessional training wards (IPTWs) are designed to give students from educational programmes in health and social care a realistic experience of collaboration for the purpose of developing teamwork skills. IPTWs have been found to be appreciated by the students and to influence students' understanding of each other's professions. The aim of this study was to describe and analyse the students' learning on an interprofessional training ward in care for older persons through focusing on the students' ways of participating in the communities of practice on the ward. A case study design was chosen. Multiple data sources were used. The findings show that the students engaged as active participants in the care. At the same time there was sometimes a discrepancy between on the one hand expectations and goals, on the other hand actual participation. There were difficulties in making the training relevant for all the student groups involved. The findings indicate that in the planning of interprofessional education the choice of setting and learning situations is crucial with regard to the learning that will occur.
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