Partition Function Zeros and Heat Capacity Decomposition Reveal HP Protein Foldability

Area of Science:

• Polymer thermodynamics
• Statistical mechanics
• Biophysics

Background:

• The heat capacity decomposition method is established for homogeneous polymers.
• Analyzing thermal transitions in heterogeneous polymer systems remains challenging.

Purpose of the Study:

• Extend the heat capacity decomposition method to heterogeneous polymer systems.
• Evaluate polymer foldability using partition function zeros.
• Correlate transition crossovers with folding kinetics.

Main Methods:

• Decomposition of heat capacity based on partition function zeros.
• Identification of transition-like crossovers.
• Kinetic Monte Carlo simulations for validation.

Main Results:

• Successfully applied heat capacity decomposition to heterogeneous systems.
• Identified crossovers linked to compact low-energy states.
• Absence of crossovers signifies good folders; significant crossovers indicate slow folding.

Conclusions:

• The method effectively evaluates foldability in heterogeneous polymers.
• Transition crossovers serve as a criterion for folding behavior.
• Findings validated by kinetic Monte Carlo simulations.