Download (5MB).pdf

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🔗 Source: research.library.mun.ca
📊 Size: 5.51 MB
📄 Pages: 106 pages
⬇️ Downloads: 39

Summary

Computer simulations are used to study physical systems, and coarse-grained (CG) models simplify these systems while maintaining key properties. The goal is to determine the potential energy function, UCG, which depends on unknown model parameters, λ. A systematic method is developed using relative entropy, Srel, to compare a target ensemble to a CG model ensemble. The method uses generalized ensemble Monte Carlo simulations to determine free energies, FCG(λ), and minimizes Srel(λ) to obtain optimal model parameters. The method is applied to a CG model for protein folding, and the results show that a potential energy function with 91 unknown parameters converges faster and captures protein folding better than one with 13 parameters.

Description

Computer simulations are used to study physical systems, and coarse-grained (CG) models simplify these systems while maintaining key properties.

Technical Information

  • File Format: PDF
  • File Size: 5.51 MB
  • Pages: 106
  • Language: EN
  • Total Downloads: 39
  • Last Updated: 1 week ago

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