dorsal/arxiv
View SchemaTheoretical studies of the kinetics of mechanical unfolding of cross-linked polymer chains and their implications for single molecule pulling experiments
| Authors | Kilho Eom, Dmitrii E Makarov, Gregory J. Rodin |
|---|---|
| Categories | |
| ArXiv ID | physics/0409080 |
| URL | https://arxiv.org/abs/physics/0409080 |
| DOI | 10.1103/PhysRevE.71.021904 |
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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"abstract": "We have used kinetic Monte Carlo simulations to study the kinetics of\nunfolding of cross-linked polymer chains under mechanical loading. As the ends\nof a chain are pulled apart, the force transmitted by each crosslink increases\nuntil it ruptures. The stochastic crosslink rupture process is assumed to be\ngoverned by first order kinetics with a rate that depends exponentially on the\ntransmitted force. We have performed random searches to identify optimal\ncrosslink configurations whose unfolding requires a large applied force\n(measure of strength) and/or large dissipated energy (measure of toughness). We\nfound that such optimal chains always involve cross-links arranged to form\nparallel strands. The location of those optimal strands generally depends on\nthe loading rate. Optimal chains with a small number of cross-links were found\nto be almost as strong and tough as optimal chains with a large number of\ncross-links. Furthermore, optimality of chains with a small number of\ncross-links can be easily destroyed by adding cross-links at random. The\npresent findings are relevant for the interpretation of single molecule force\nprobe spectroscopy studies of the mechanical unfolding of load-bearing\nproteins, whose native topology often involves parallel strand arrangements\nsimilar to the optimal configurations identified in the study.",
"arxiv_id": "physics/0409080",
"authors": [
"Kilho Eom",
"Dmitrii E Makarov",
"Gregory J. Rodin"
],
"categories": [
"physics.bio-ph",
"cond-mat.mtrl-sci",
"q-bio.BM"
],
"doi": "10.1103/PhysRevE.71.021904",
"title": "Theoretical studies of the kinetics of mechanical unfolding of cross-linked polymer chains and their implications for single molecule pulling experiments",
"url": "https://arxiv.org/abs/physics/0409080"
},
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