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Chelating effect in short polymers for the design of bidentate binders of increased affinity and selectivity
Sara Fortuna, Federico Fogolari, Giacinto Scoles, 2015, original scientific article

Abstract: The design of new strong and selective binders is a key step towards the development of new sensing devices and effective drugs. Both affinity and selectivity can be increased through chelation and here we theoretically explore the possibility of coupling two binders through a flexible linker. We prove the enhanced ability of double binders of keeping their target with a simple model where a polymer composed by hard spheres interacts with a spherical macromolecule, such as a protein, through two sticky spots. By Monte Carlo simulations and thermodynamic integration we show the chelating effect to hold for coupling polymers whose radius of gyration is comparable to size of the chelated particle. We show the binding free energy of flexible double binders to be higher than that of two single binders and to be maximized when the binding sites are at distances comparable to the mean free polymer end-to-end distance. The affinity of two coupled binders is therefore predicted to increase non linearly and in turn, by targeting two non-equivalent binding sites, this will lead to higher selectivity.
Found in: ključnih besedah
Summary of found: with a simple model where a polymer composed by hard spheres interacts with a...
Keywords: chelation, polymer, multivalency, bidentate, free energy, thermodynamic integration, Monte Carlo
Published: 11.10.2016; Views: 2522; Downloads: 108
.pdf Fulltext (1,68 MB)

Growth mechanism and structure of electrochemically synthesized dendritic polymethylsilane molecules
Matjaž Valant, Gregor Mali, Artem Badasyan, Andraž Mavrič, 2017, original scientific article

Abstract: The study of an electrochemical synthesis of polymethylsilane from trifunctional trichloro- methylsilane monomers identified a single polymerization pathway involving reduction of the monomer to silyl anions and their addition to the growing polymer. The sizes of the synthesized macromolecules, measured with dynamic light scattering, are much larger than the theoretical size estimated for an ideal dendrimer. The reason for this, found by NMR analysis, is in a large number of branching irregularities (defects) contained in the molecular structure, which can be described as a hyperbranched dendritic polymer. Theoretical estimates of sizes for an ideal dendrimer were corrected assuming a branching defect is a cavity with the volume of one monomer. Appropriateness of the theoretical and experimental models was confirmed with a good quantitative agreement between the experimental densities and the theoretically calculated values.
Found in: ključnih besedah
Summary of found: ...from trifunctional trichloro- methylsilane monomers identified a single polymerization pathway involving reduction of the monomer to silyl...
Keywords: Polymethylsilane Dendritic polymer Electropolymerization
Published: 20.03.2017; Views: 2779; Downloads: 0
.pdf Fulltext (705,04 KB)

Polymer Nanoparticle Sizes from Dynamic Light Scattering and Size Exclusion Chromatography: The Case Study of Polysilanes.
Matjaž Valant, Tim Bencik, Irena Kralj Cigić, Andraž Mavrič, Artem Badasyan, 2018, original scientific article

Abstract: Dynamic Light Scattering (DLS) and Size Exclusion Chromatography (SEC) are among the most popular methods for determining polymer sizes in solution. Taking dendritic and network polysilanes as a group of least soluble polymer substances, we critically compare and discuss the difference between nanoparticle sizes, obtained by DLS and SEC. Polymer nanoparticles are typically in poor solution conditions below the theta point and are in globular conformation therefore. Determination of particle sizes in presence of attractive interactions is not a trivial task. The only possibility to measure aggregation-free, a true molecular size of polymer nanoparticles in such regime of solution, is to operate with the dilute solution of globules (below theta point and above the miscibility line). Basing on results of our polysilane measurements, we come to a conclusion that DLS provides more reliable results than SEC for the dilute solution of globules. General implications for the size measurements of polymer nanoparticles in solutions are discussed.
Found in: ključnih besedah
Keywords: Polymer Nanoparticle, Dynamic Light Scattering, Size Exclusion Chromatography, Polysilanes
Published: 16.05.2018; Views: 2545; Downloads: 0
.pdf Fulltext (3,17 MB)

Calix[4]arene-based porous organic nanosheets
Tina Škorjanc, Dinesh Shetty, original scientific article

Found in: ključnih besedah
Summary of found: ...calixarene, nanosheets, covalent polymer, iodine adsorption...
Keywords: calixarene, nanosheets, covalent polymer, iodine adsorption
Published: 02.09.2020; Views: 1055; Downloads: 0
.pdf Fulltext (4,87 MB)

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