Self-Assembly of Polymer-Encased Lipid Nanodiscs and Membrane Protein Reconstitution
- Bikash R. Sahoo (6706490)
- Takuya Genjo (6706493)
- Kanhu C. Moharana (6706496)
- Ayyalusamy Ramamoorthy (764131)
DOIAbstract
The absence of detergent and curvature makes nanodiscs excellent membrane mimetics. The lack of structural and mechanistic model of polymer-encapsulated lipid nanodiscs limits their use in the study of the structure, dynamics, and functions of membrane proteins. In this study, we parameterized and optimized the coarse-graining (CG) bead mapping for two differently charged and functionalized copolymers, containing styrene–maleic acid (SMAEA) and polymethacrylate (PMAQA), for the Martini force-field framework and showed nanodisc formation (<8 nm diameter) on a time scale of tens of microseconds using molecular dynamics (MD) simulations. Structural models of ∼2.0 or 4.8 kDa PMAQA and ∼2.2 kDa SMAEA polymer-based lipid nanodiscs highlight the i...
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