Browsing by Advisor "Jungwirth, Pavel"
Now showing items 1-20 of 20
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Computer modeling of ion protein interactions: Allo steric effects of phenolic ligands and ions on insulin hexamer struct ure
(Univerzita Karlova, Přírodovědecká fakulta, 2016)Date of defense: 25. 5. 2016Název práce: Počítačové modelování interakcí iontů s proteiny: Allosterický efekt iontů a fenolických ligandů na strukturu insulinového hexameru Autor: Vladimír Palivec Katedra: Katedra fyzikální a makromolekulární chemie ... -
Computer modeling of the inner ear
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2017)Date of defense: 13. 9. 2017Do mechanického modelu kochley zavádzame implicitné numerické metódy. Tes- tujeme konkrétne štyri metódy: implicitný Euler, Crank-Nicolson, BDF druhého a tretieho rádu na lineárnej a nelineárnej verzii modelu. Nelineárny ... -
Development and testing of computer models of phospholipid membranes
(Univerzita Karlova, Přírodovědecká fakulta, 2019)Date of defense: 22. 5. 2019Simulace molekulární dynamiky mohou poskytnout detailní informace o biologických systémech. Nicméně klasická silová pole, která nezohledňují elektronovou polarizaci atomů, nejsou schopná dostatečně přesně reprodukovat ... -
Distribuce iontů na površích hydratovaných proteinů
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2008)Date of defense: 20. 5. 2008By means of molecular dynamics simulations we have systematically investigated the behavior of positively charged amino acids - arginine, lysine, and histidine in salt solutions. Salt always contained potassium cation and ... -
Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and pollutants
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2015)Date of defense: 29. 9. 2015Title: Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and polutants Author: Mgr. Alena Habartová Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences ... -
Ion - Protein Interaction
(Univerzita Karlova, Přírodovědecká fakulta, 2011)Date of defense: 20. 9. 2011Title: Ion-Protein Interactions Author: Mgr. et Mgr. Jan Heyda Department: Physical and Macromoleculer Chemistry Advisor: Prof. Pavel Jungwirth, DSc., IOCB AS CR, v.v.i. Advisor's e-mail address: pavel.jungwirth@uochb.cas.cz ... -
Ion Specific Hofmeister Effects on Peptides and Proteins
(Univerzita Karlova, Přírodovědecká fakulta, 2014)Date of defense: 16. 9. 2014Title: Ion Specific Hofmeister Effects on Peptides and Proteins Author: Ing. Jana Hladílková Department: Physical and Macromolecular Chemistry Advisor: Prof. Pavel Jungwirth, DSc., IOCB AS CR Advisor's email address: ... -
Modeling of Structure and Dynamics of Liquid Clusters and Surfaces
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2006)Date of defense: 21. 9. 2006 -
Modelování interakcí bílkovin s ionty a membránami
(Univerzita Karlova, Přírodovědecká fakulta, 2018)Date of defense: 4. 6. 2018The protein recoverin, localized in the eye in the rod outer segment of the retina, is a neuronal calcium sensor involved in vision adaptation. Recoverin reversibly associates with cellular membranes via its calcium-activated ... -
Molecular Simulations of Surfaces of Aqueous Solutions
(Univerzita Karlova, Přírodovědecká fakulta, 2009)Date of defense: 24. 6. 2009This thesis consists of 18 papers, in which we investigated the behavior of molecules and ions at aqueous interfaces by means of molecular dynamics (MD) simulations. We started our simulations with the surface of neat ... -
Molecules in Cell Membranes
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2017)Date of defense: 14. 9. 2017Biological membranes are actively involved in a multitude of processes in living cells; therefore, a detailed characterization of their structure, dynamics, and function is essential for an understanding of living organisms ... -
Molekulové simulace nukleace ledu
(Univerzita Karlova, Přírodovědecká fakulta, 2010)Date of defense: 24. 5. 2010Název práce: Molekulové simulace nukleace ledu Autor: Eva Pluhařová Katedra: Katedra fyzikální a makromolekulární chemie PřF UK Vedoucí diplomové práce: doc. Mgr. Pavel Jungwirth, DSc., ÚOCHB AV ČR, v.v.i. e-mail vedoucího: ... -
The onset of ion solvation by ab initio calculations: Comparison between water and methanol
(Univerzita Karlova, Přírodovědecká fakulta, 2008)Date of defense: 23. 6. 2008 -
Pairing of biologically relevant ions in aqueous solutions
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2018)Date of defense: 18. 9. 2018Not accounting for the electronic polarizability due to divalent ions such as Ca2+ introduces a significant artifacts to force field-based molecular dynamic simulations of biological systems. Two newly developed parameter ... -
Simulation of processes in cellular membranes
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2018)Date of defense: 25. 9. 2018Simulace of procesů v buněčných membránách Abstrakt Mnoho důležitých procesů v buňkách probíhá prostřednictvím iontů. Například fúze synaptických váčků s membránami nervových buněk je kontrolována dvojmocným kationtem Ca2+ ... -
Simulation of processes in cellular membranes
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2013)Date of defense: 28. 5. 2013Probing orientations of fluorescent molecules embedded in or attached to cell membranes has a great potential to reveal information on membrane structure and processes occurring in living cells. In this thesis, we first ... -
Solvent effects on ion pairing and photoionization in water
(Univerzita Karlova, Přírodovědecká fakulta, 2014)Date of defense: 16. 9. 2014Title: Solvent effects on ion pairing and photoionization in water Author: Mgr. et Ing. Eva Pluhařová Department: Physical and Macromoleculer Chemistry Advisor: Prof. Pavel Jungwirth, DSc., IOCB AS CR, v.v.i. Advisor's ... -
Structure and dynamics of electronic defects in liquid water
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2012)Date of defense: 20. 9. 2012Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel ... -
Structure, dynamics and reactivity of the hydrated electron
(Univerzita Karlova, Matematicko-fyzikální fakulta, 2014)Date of defense: 15. 9. 2014Structure, dynamics and reactivity of the hydrated electron Frank Uhlig In this work, one of the products of ionization of water, namely the hydrated electron, has been investigated. The hydrated electron is a key-intermediate ... -
Theoretical study of ions at phase interfaces
(Univerzita Karlova, Přírodovědecká fakulta, 2007)Date of defense: 15. 3. 20071 ABSTRACT IN ENGIISři Abstract in English The present thesis consists of ten publicationsl-10 in international peer-reviewed journals with an extended introduction and a detailed discussion of the content of these papers. ...