Thermodynamics of Lattice Heteropolymers

TL;DR

This paper introduces a novel multicanonical chain growth algorithm combining nPERM and flat histogram sampling to accurately compute thermodynamic properties of lattice heteropolymers across all temperatures, especially low-temperature regimes.

Contribution

The paper presents a new simulation method that directly estimates the density of states for lattice proteins, enabling comprehensive thermodynamic analysis.

Findings

Accurate calculation of thermodynamic quantities across all temperatures.

Successful simulation of low-temperature transitions between ground states and globules.

Enhanced understanding of low-temperature behavior in lattice heteropolymers.

Abstract

We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire energy space. Since our method directly simulates the density of states, we obtain results for thermodynamic quantities of the system for all temperatures. In particular, this algorithm enables us to accurately simulate the usually difficult accessible low-temperature region. Therefore, it becomes possible to perform detailed analyses of the low-temperature transition between ground states and compact globules.