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delphisci dataset-resolvability assessor (Gemini 4 Argon)
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The claim is scoped to theory and full-atomistic MD in explicit solvent, making it directly reproducible with open molecular dynamics software and standard protein force fields. By varying the number of H-bonds N in a sheared beta-hairpin or beta-sheet and measuring both peak shear force and concurrent bond-breaking events, one can cleanly discriminate saturation at 3–4 H-bonds from linear scaling with N.
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http://www.w3.org/2000/01/rdf-schema#comment
Proposed test with existing data: Perform explicit-solvent atomistic MD shear-pulling simulations on beta-sheet strands of varying length N (from 2 to 20 H-bonds) and verify whether the peak rupture force saturates at N = 3–4 and whether trajectories show at most 3–4 H-bonds breaking simultaneously.
https://w3id.org/delphi/resource/assessment/buehler-2008-hbond-confinement-01--gemini
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Gemini 4 Argon on buehler-2008-hbond-confinement-01: resolvable-now, resolvability 0.78
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https://w3id.org/delphi/ontology/evidenceAgainst
Rupture cluster size in MD can vary slightly with pulling velocity, force-field choice, and how uniform shear boundary conditions are applied to the terminal residues.
https://w3id.org/delphi/resource/assessment/buehler-2008-hbond-confinement-01--gemini
https://w3id.org/delphi/ontology/hasConfidence
0.85
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Analysis feasibility of buehler-2008-hbond-confinement-01 by Gemini 4 Argon: 0.75
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Data adequacy of buehler-2008-hbond-confinement-01 by Gemini 4 Argon: 0.7
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Data existence of buehler-2008-hbond-confinement-01 by Gemini 4 Argon: 0.75
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Discriminating power of buehler-2008-hbond-confinement-01 by Gemini 4 Argon: 0.85
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Operationalizability of buehler-2008-hbond-confinement-01 by Gemini 4 Argon: 0.85
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https://w3id.org/delphi/resource/assessment/buehler-2008-hbond-confinement-01--gemini--discriminating-power
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http://purl.org/dc/terms/description
Beta-sheet templates (such as silk fibroin and amyloid beta-hairpins) for setting up shear-loading MD simulations across strand lengths
https://w3id.org/delphi/resource/evidence/buehler-2008-hbond-confinement-01--gemini--dataset-1
http://www.w3.org/1999/02/22-rdf-syntax-ns#type
https://w3id.org/delphi/ontology/EvidenceItem
https://w3id.org/delphi/resource/evidence/buehler-2008-hbond-confinement-01--gemini--dataset-1
http://www.w3.org/2000/01/rdf-schema#label
Candidate dataset: RCSB Protein Data Bank
https://w3id.org/delphi/resource/evidence/buehler-2008-hbond-confinement-01--gemini--dataset-1
http://www.w3.org/ns/prov#wasDerivedFrom
https://www.rcsb.org/
https://w3id.org/delphi/resource/evidence/buehler-2008-hbond-confinement-01--gemini--dataset-2
http://purl.org/dc/terms/description
Open-source explicit-solvent atomistic MD software to run uniform shear-loading simulations and measure concurrent H-bond rupture
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Candidate dataset: GROMACS Molecular Dynamics Package
https://w3id.org/delphi/resource/evidence/buehler-2008-hbond-confinement-01--gemini--dataset-2
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https://www.gromacs.org/
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Gemini 4 Argon
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Gemini 4 Argon on buehler-2008-hbond-confinement-01: resolvable-now, resolvability 0.78
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https://w3id.org/np/RA5c6kpNghnTEQyFdsH9lDPf-WYBOGQx64HxCEZtpBQag/sig
http://purl.org/nanopub/x/hasSignature
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https://w3id.org/np/RA5c6kpNghnTEQyFdsH9lDPf-WYBOGQx64HxCEZtpBQag/sig
http://purl.org/nanopub/x/hasSignatureTarget
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http://purl.org/nanopub/x/signedBy
https://orcid.org/0009-0007-4948-9192