https://w3id.org/np/RAYW-pZryd9Y5jF8MlzbytuTcq_k9ER1GVH_m3JhzLYDc
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dc:description "Within the stated scope of MD pull-out simulations of silk beta-sheet nanocrystals, uniform shear load sharing (cooperative rupture of ~3-4 H-bonds per turn) versus localized crack-like rupture and stick-slip H-bond reformation are directly measurable from trajectory coordinates and per-bond forces. Re-implementing poly-Ala beta-sheet pull-out simulations in GROMACS or NAMD is feasible within weeks and can cleanly distinguish uniform shear with stick-slip from brittle crack propagation. As with the companion claim, the lack of deposited trajectories and full-text simulation details keeps it at partially resolvable.";
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<http://www.w3.org/2000/01/rdf-schema#comment> "Proposed test with existing data: In steered MD pull-out simulations of central beta-strands from poly-Ala beta-sheet nanocrystals of small (<= 3 nm) versus large (>= 8 nm) width, measure the spatial distribution of hydrogen-bond shear forces along the strand prior to slip and count sequential H-bond rupture-and-reformation cycles during pull-out. Confirmation requires that small crystals exhibit nearly uniform H-bond load sharing across the strand followed by repetitive stick-slip reformation peaks, whereas large crystals fail by localized crack-like H-bond zipping with lower energy dissipation per unit length.";
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