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README.md
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G --> H["Structure-property analysis"]
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H --> I["Molecular insight into hair-fiber mechanics"]
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The significance of this study is that it provides a reproducible, dataset-scale molecular dynamics framework for comparing keratin unfolding mechanics across Type I and Type II keratins. By connecting sequence features, predicted structures, secondary-structure descriptors, and MD-derived mechanical properties, the study helps explain how molecular-scale protein behavior may contribute to the toughness and resilience of hierarchical hair fibers.
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The steered molecular dynamics pulling velocities used in the study are accelerated computational probes, not direct reproductions of experimental hair-fiber strain rates. Their value is comparative: they reveal relative unfolding trends, rate-sensitive stiffening, strength-toughness coupling, and relationships between molecular descriptors such as sequence length, molecular weight, coil content, SASA, and energy absorption.
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## Dataset Summary
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G --> H["Structure-property analysis"]
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F --> H
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H --> I["Molecular insight into hair-fiber mechanics"]
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```
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The significance of this study is that it provides a reproducible, dataset-scale molecular dynamics framework for comparing keratin unfolding mechanics across Type I and Type II keratins. By connecting sequence features, predicted structures, secondary-structure descriptors, and MD-derived mechanical properties, the study helps explain how molecular-scale protein behavior may contribute to the toughness and resilience of hierarchical hair fibers.
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The steered molecular dynamics pulling velocities used in the study are accelerated computational probes, not direct reproductions of experimental hair-fiber strain rates. Their value is comparative: they reveal relative unfolding trends, rate-sensitive stiffening, strength-toughness coupling, and relationships between molecular descriptors such as sequence length, molecular weight, coil content, SASA, and energy absorption.
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## Dataset Summary
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