Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study
Euihyun Lee1, Achintya Kundu1, Jonggu Jeon1
1Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS), Seoul 02841, Republic of Korea.
The Journal of Chemical Physics
|September 23, 2019
Summary
Molecular dynamics simulations reveal how lipid headgroups influence water structure. Positively charged choline groups create diverse water orientations, while phosphate groups strongly restrict water movement, impacting lipid bilayer integrity.
Area of Science:
- Biophysics
- Computational Chemistry
- Physical Chemistry
Background:
- Lipid multibilayers serve as crucial models for biological membranes.
- Water molecule behavior near lipid surfaces is sensitive to lipid chemistry and charge.
- Understanding hydration's role in membrane structure is vital.
Purpose of the Study:
- To investigate how different lipid headgroup components affect water hydrogen bonding and dynamics.
- To compare molecular dynamics (MD) simulation results with experimental data.
- To elucidate the role of water in maintaining lipid bilayer integrity.
Main Methods:
- Conducting molecular dynamics (MD) simulations of lipid multibilayer systems.
- Analyzing the orientational distribution and rotational dynamics of water molecules.
- Comparing simulation findings with time-resolved infrared pump-probe anisotropy measurements.
Main Results:
- Water near positively charged choline groups exhibits broad orientational distributions due to clathrate-like shell formation.
- Water molecules near phosphate groups, even in the second hydration shell, show restricted orientations.
- MD simulations align well with experimental anisotropy measurements.
Conclusions:
- Lipid headgroup charge distribution significantly dictates water molecule organization and dynamics.
- Strong hydrogen bonding with phosphate groups restricts water orientation, influencing bilayer structure.
- These findings offer insights into water's contribution to lipid bilayer stability.
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