Optimizing Coarse-Grained Models for Large-Scale Membrane Protein Simulation

Area of Science:

• Biophysics
• Computational Biology
• Materials Science

Background:

• Coarse-grained (CG) models are essential for simulating membrane proteins at biologically relevant scales.
• Existing CG lipid models face limitations in stability and efficiency beyond critical sizes, hindering large-scale simulations.
• These limitations stem from slow relaxation dynamics and scale-dependent instabilities.

Conclusions:

• The optimized CG lipid model enables accurate and efficient large-scale simulations of membrane proteins.
• This work provides a methodological framework for addressing scale-dependent issues in CG simulations.
• The findings facilitate a deeper understanding of mechanosensitive channel function and membrane dynamics.