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Lysozyme in a Cubic Box: Thermodynamic Information and Liquid-Vapor Phase Separation

This study focuses on lysozymes in a cubic box using a coarse-grained model (CML). With an electric field charged site distribution, it explores thermodynamic properties of bulk protein solution, replicates radial distribution function (rdf) and structure factor, and demonstrates liquid-vapor phase separation at 240 K. Additionally, it investigates typical features of the liquid state and derives diffusion coefficients from mean square displacement (MSD) analysis.

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Lysozyme in a Cubic Box: Thermodynamic Information and Liquid-Vapor Phase Separation

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  1. ~1000 lysozymes in ~800 A cubic box (CML, a coarse-grained model) Lysozyme σ=37.08 A, ε=3.2 kJ/mol Charged site: ~30 sites per protein Thermodynamic information Of bulk protein solution

  2. Reproduce rdf & structure factor (demonstration)

  3. Liquid-vapor phase separation 240 K Typical feature of liquid state

  4. Diffusion coefficients From MSD

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