  Typ výsledku
Autor celku
Název celku(Celkem 13 zázn.)
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| Lunkad, Raju; Murmiliuk, Anastasiia; Tošner, Zdeněk; Štěpánek, Miroslav; and Košovan, Peter. Role of pKA in Charge Regulation and Conformation of Various Peptide Sequences. Polymers, 2021, sv. 13, s. 1–21. ISSN 2073-4360. IF 3.426. [Článek v časopise] |
| Landsgesell, Jonas; Hebbeker, Pascal; Rud, Oleg; Lunkad, Raju; Košovan, Peter; and Holm, Christian. "Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning. Macromolecules, 2020, sv. 53, s. 3007–3020. ISSN 0024-9297. IF 5.918. [Článek v časopise] |
| Lunkad, Raju; Murmiliuk Anastasiia; Hebbeker, Pascal; Boublík, Milan; Tošner, Zdeněk; Štěpánek, Miroslav; and Košovan Peter. Quantitative prediction of charge regulation in oligopeptides. Molecular Systems Design & Engineering, 2020, sv. 0, s. 1–10. ISSN 2058-9689. IF 3.323. [Článek v časopise] |
| Staňo, Roman and Nová, Lucie and Uhlík, Filip and Košovan, Peter. Multivalent counterions accumulate in star-like polyelectrolytes and collapse the polymer in spite of increasing its ionization. Soft Matter, 2020, sv. 0, s. 0–0. ISSN 1744-683X. IF 3.399. [Článek v časopise] At the time of submitting the project report, the volume and page numbers for this article were not yet available. It was published online with DOI:https://doi.org/10.1039/C9SM02318F.
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| Murmiliuk, Anastasiia. Local pH and Effective pK of a polyelectrolyte chain: Two names for one quantity?. ACS Macro Letters, 2018, sv. 7, s. 1243–1247. ISSN 2161-1653. IF 6.131. [Článek v časopise] In this study, we investigated the effect of electrostatic interactions on the effective pK of the fluorescent pH indicator (umbelliferone) attached to weak polyelectrolyte - poly(methacrylic acid). We compared the shift in the titration curves based on fluorescence measurements with the shift determined from the fitting the simulated titration curves, the simulated radial distribution function and the mean electrostatic potential in the center of fluorophore. We showed that the shift in pK does not correspond to the shift in pH that caused by correlations between fluctuations in conformation of chain, distribution of small-ion and ionization of fluorophore. This article is a fundamental study related to the research objective 4 where we planned to study the ionization behavior of fluorescently labeled oligopeptides interacting with star-like PE. ACS Macro Letters is one of the top journals in the field (rank 4 out of 87 journals in the field of Polymer Science, indexed by the Web of Science)
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| Staňo Roman, Electrostatically cross-linked reversible gels - effects of pH and ionic strength, R. Staňo, P. Košovan, A. Tagliabue, C. Holm, under review in Macromolecules (IF 5.9). [Jiný výsledek] |
| Staňo, Roman, Master thesis of Roman Staňo [Jiný výsledek] |
| Murmiliuk, Anastasiia, Ph.D. thesis of Anastasiia Murmiliuk [Jiný výsledek] |
| Lunkad, Raju and Murmiliuk, Anastasiia and Štěpánek, Miroslav and Košovan, Peter, We used a three-bead model to investigate the ionization behavior of a polyzwitterion poly(dehydroalanine). This work is a collaboration with prof. Felix Schacher at the University of Jena, who has synthesized the poly-zwitterion. [Jiný výsledek] |
| Lunkad, Raju and Murmiliuk, Anastasiia and Hebbeker, Pascal and Boublı́k, Milan and Dubský, Pavel and Štěpánek, Miroslav and Košovan, Peter , We showed how the peptide sequence affects its ionization with and without the polymer. First, we simulated the single-bead model of the free peptides in solution and verified by comparing with experimentally determined ionization from capillary zone electrophoresis and potentiometric titration. We obtained good agreement between simulations and both experimental methods. Later, we simulated these peptides in the presence of star-like polyelectrolytes. We observed that the Glu(5)−His(5) peptide which has a small difference in their pKa values, adsorbed on both the right and wrong side of the isoelectric point. In contrast, the Asp(5)−Lys(5) peptide adsorbed on only the right side of isoelectric point because of a big difference in the pKa values. [Jiný výsledek] |
| Anastasiia Murmiliuk, presented a lecture “Two names for one quantity: local pH and effective pK” at the “International Symposium on Polyelectrolytes”, Wageningen, The Netherlands. [Jiný výsledek] |
| Raju Lunkad, presented a poster “Attraction of the ampholyte molecule to the star-like polyelectrolyte” at the “International Workshop on Polyelectrolytes in Chemistry, Biology, and Technology 2018”, NTU, Singapore. He simulates the ampholytic oligopeptide with a star-like polyelectrolyte (PE) by varying pka at fixed pKb. The star PE consists of 5 arms, each has 20 monomer units with a negative charge. The peptide consists of 3 positive and 3 negative charges on it. The simulations performed by using the reaction ensemble method with the ESPResSo software. [Jiný výsledek] |
| Raju Lunkad, presented a poster “Attraction of the ampholyte molecule to the star-like polyelectrolyte” at the “International Symposium on Polyelectrolytes”, Wageningen, The Netherlands. He simulates the ampholytic oligopeptide with a star-like polyelectrolyte (PE) by varying pH. The star PE consists of 5 arms, each has 20 monomer units with a positive charge. The peptide consist of 3 glutamic acid (pK = 4.25) and 3 histidine (pK = 6.00). The simulations performed by using the constant-pH method with the ESPResSo software. He observed that the oligopeptide can adsorb on star PE on the “wrong side of isoelectric point” under suitable conditions. [Jiný výsledek] |
