# Theoretical studies of the kinetics of mechanical unfolding of cross-linked polymer chains and their implications for single molecule pulling experiments

Source: [Theoretical studies of the kinetics of mechanical unfolding of cross-linked polymer chains and their implications for single molecule pulling experiments](<https://www.sota2.com/research/paper/68fa26be2c2a3760193bd0a5>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T11:35:19.158Z

Authors: Kilho Eom, Dmitrii E Makarov, Gregory J. Rodin

Published: 2004-09-16T17:36:52.000Z

## Abstract

We have used kinetic Monte Carlo simulations to study the kinetics of unfolding of cross-linked polymer chains under mechanical loading. As the ends of a chain are pulled apart, the force transmitted by each crosslink increases until it ruptures. The stochastic crosslink rupture process is assumed to be governed by first order kinetics with a rate that depends exponentially on the transmitted force. We have performed random searches to identify optimal crosslink configurations whose unfolding requires a large applied force (measure of strength) and/or large dissipated energy (measure of toughness). We found that such optimal chains always involve cross-links arranged to form parallel strands. The location of those optimal strands generally depends on the loading rate. Optimal chains with a small number of cross-links were found to be almost as strong and tough as optimal chains with a large number of cross-links. Furthermore, optimality of chains with a small number of cross-links can be easily destroyed by adding cross-links at random. The present findings are relevant for the interpretation of single molecule force probe spectroscopy studies of the mechanical unfolding of load-bearing proteins, whose native topology often involves parallel strand arrangements similar to the optimal configurations identified in the study.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/physics/0409080>)

[PDF](<https://arxiv.org/pdf/physics/0409080.pdf>)