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Water in ion channels and pores--simulation studies
Mark S P Sansom1, Peter Bond, Oliver Beckstein
1Department of Biochemistry, University of Oxford, UK.
Novartis Foundation Symposium
|May 25, 2002
Summary
Water
Area of Science:
- Biophysics
- Computational Biology
Background:
- Water's behavior in narrow pores is crucial for membrane transport proteins like ion channels.
- High-resolution structures enable molecular dynamics simulations of water in nanopores.
Purpose of the Study:
- Investigate water properties in narrow transmembrane pores using molecular dynamics simulations.
- Explore the influence of pore hydrophobicity and hydrophilicity on water entry.
- Analyze water behavior in specific protein channels (GlpF and OmpA).
Main Methods:
- Molecular dynamics simulations of water in simplified and protein-based channel models.
- Analysis of water molecule rotational and translational motion within pores.
- Examination of pore lining properties (hydrophobicity/hydrophilicity) and their impact.
Main Results:
- Reduced water mobility observed in narrow channels, potentially a general property.
- Hydrophobic pores can act as 'gates,' blocking water and ion permeation.
- Amphipathic pores (like GlpF) may not form continuous water wires; OmpA channel opening influenced by side-chain conformation.
Conclusions:
- Amphipathic pore linings are optimal for water permeation.
- Hydrophobic or charged pore regions can function as gates, regulating transport.
- Pore properties significantly dictate water and ion channel function.