{"id":"W4393742850","doi":"10.5281/zenodo.8049259","title":"Molecular dynamics trajectories for \"Reservoir-REMD facilitates kinetic rescue from metastable peptide conformations","year":2023,"lang":"en","type":"dataset","venue":"Zenodo (CERN European Organization for Nuclear Research)","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Metastability; Molecular dynamics; Dynamics (music); Peptide; Kinetic energy; Chemistry; Computational biology; Physics; Biology; Computational chemistry; Classical mechanics; Biochemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008358582,0.002577894,0.001592474,0.0008797487,0.00108306,0.001336367,0.003278179,0.002289421,0.05330772],"category_scores_gemma":[0.002102948,0.0007298746,0.001327221,0.001663716,0.000401899,0.0009322574,0.001068122,0.00282481,0.0385353],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001379638,"about_ca_system_score_gemma":0.001914826,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0129486,"about_ca_topic_score_gemma":0.02757411,"domain_scores_codex":[0.9995599,0.00006686879,0.00002586263,0.0001605349,0.0001215086,0.00006528514],"domain_scores_gemma":[0.9994917,0.0001759091,0.00003612772,0.0001444022,0.00008793839,0.00006399491],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0003062473,0.000099401,0.0009480166,0.001076149,0.000151403,0.00008297878,0.00003845385,0.0145363,0.0018731,0.002328286,0.9739313,0.004628467],"study_design_scores_gemma":[0.001839471,0.0001667828,0.004398721,0.0003954862,0.000167165,0.0002413833,0.00007130938,0.07390821,0.01229663,0.0139082,0.8924486,0.0001581044],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"dataset","genre_gemma":"dataset","genre_scores_codex":[0.00279165,0.0002756363,0.001453029,0.0001554017,0.0000915998,0.00004376373,0.988391,0.004637383,0.002160485],"genre_scores_gemma":[0.004206317,0.0001181168,0.002416011,0.00006501381,0.000009531558,0.0001592107,0.9915088,0.0007456419,0.0007712133],"genre_candidate":"dataset","genre_consensus":"dataset","teacher_disagreement_score":0.05330772,"threshold_uncertainty_score":0.1783321,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02374644292567206,"score_gpt":0.2466230996334852,"score_spread":0.2228766567078132,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}