Project information
Specific ion effects for proteins in solutions and related biologically relevant systems
- Project Identification
- GA203/08/0114
- Project Period
- 1/2008 - 12/2012
- Investor / Pogramme / Project type
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Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Faculty of Science
- Keywords
- salt ions, enzymatic reactions, membranes, molecular dynamics, fluorescence spectroscopy
- Cooperating Organization
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J. Heyrovský Institute of Physical Chemistry of the ASCR, v. v. i.
- Responsible person doc. Martin Hof, Dr.
- Responsible person Doc. Mgr. Pavel Jungwirth, CSc.
- Responsible person Doc. RNDr. Rüdiger Ettrich, Ph.D.
The mechanism of hydration of ions and interaction of ions with biomolecules play an important role in many natural and biotechnological processes. We plan within this proposal to combine computational and experimental tools with the aim to obtain a fundamental molecular understanding of these reactions. We will focus on ion specific interactions with proteins in aqueous and non-aqueous solutions and at lipid membranes. Carefully designed molecular dynamics simulations and experiments will allow us in the end to formulate general rules for interactions of biologically relevant ions with solvated proteins and membranes, as well as rationalize ion effects on the activity of enzymes.
Publications
Total number of publications: 37
2009
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Engineering of tunnels in proteins with buried active sites
Year: 2009, type:
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Chiral Aliphatic Hydroxy Compounds in Nature: a Review of Biological Functions and Practical Applications.
Collection of Czechoslovak chemical communications, year: 2009, volume: 74, edition: 7-8
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Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations.
JOURNAL OF MOLECULAR BIOLOGY, year: 2009, volume: 2009, edition: 00
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Quantitative Analyses of Substrate Specifity of Haloalkane Dehalogenase
Year: 2009, type: R&D Presentation
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Redesigning Dehalogenase Access Tunnels as a Strategy for Degrading an Anthropogenic Substrate.
NATURE CHEMICAL BIOLOGY, year: 2009, volume: 0000, edition: 5
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Role of tunnels in enzymes
Year: 2009, type: Appeared in Conference without Proceedings
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Study of water molecule dynamics at the tunnel openings of haloalkane dehalogenase
Year: 2009, type: R&D Presentation