Parameterization and atomistic simulations of biomimetic membranes.

Area of Science:

• Materials Science
• Computational Chemistry
• Biophysics

Background:

• Biomimetic membranes combine proteins with block copolymers for advanced sensing and separation.
• Understanding atomic-scale interactions between proteins and synthetic membranes is vital for their design and function.
• All-atom molecular dynamics (MD) simulations offer detailed insights but lack essential interatomic potentials for these hybrid systems.

Purpose of the Study:

• To develop CHARMM force-field compatible parameters for biomimetic membranes.
• To conduct all-atom explicit-solvent MD simulations of protein-polymer interactions.
• To characterize the structural and functional properties of biomimetic membranes and embedded transport channels.

Main Methods:

• Development of CHARMM-compatible interatomic potentials for poly(butadiene), poly(isoprene), and poly(ethylene oxide).
• All-atom explicit-solvent molecular dynamics simulations of biomimetic membranes.
• Measurement of single-channel water permeability for synthetic transport channels within the membranes.

Main Results:

• Successful development of interatomic potentials and membrane models for biomimetic systems.
• Characterization of molecular-scale chain conformations and structural properties.
• Quantification of single-channel water permeability, demonstrating functional behavior of embedded channels.

Conclusions:

• The developed interatomic potentials and membrane models are valuable for studying protein behavior in synthetic environments.
• These resources can guide the design of novel biomimetic membranes for sensing and separation.
• The findings facilitate the derivation of potentials for coarse-grained models, enabling large-scale simulations of protein/polymer membranes.