{"id":"W2046321894","doi":"10.1063/1.3608168","title":"Quantum chemical analysis of the unfolding of a penta-glycyl 310-helix initiated by HO•, HO2•, and O2−•","year":2011,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Gibbs free energy; Crystallography; Enthalpy; Amide; Delocalized electron; Hydrogen bond; Density functional theory; Hydrogen atom abstraction; Bond-dissociation energy; Radical; Computational chemistry; Dissociation (chemistry); Thermodynamics; Physical chemistry; Molecule; Physics; Organic chemistry","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":[0.0002070918,0.0001093652,0.0001457483,0.0001305861,0.0002086434,0.00009344637,0.0001667755,0.0001598418,0.0007467894],"category_scores_gemma":[0.0002469572,0.00006511591,0.0001814198,0.000123152,0.0002569128,0.000219445,0.0000967561,0.0002026051,0.00005903303],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003201652,"about_ca_system_score_gemma":0.0001361122,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008380286,"about_ca_topic_score_gemma":0.0005429002,"domain_scores_codex":[0.9999579,0.000008169387,0.000001241318,0.000007027343,0.00001742744,0.000008282848],"domain_scores_gemma":[0.999912,0.00003603241,0.0000179977,0.000007479696,0.00001436179,0.00001213822],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003996881,0.0002771486,0.008331809,0.0002204195,0.00008730012,0.000297621,0.0001883672,0.3320191,0.6280088,0.01441501,0.0004878324,0.01526694],"study_design_scores_gemma":[0.00001878772,0.0002746175,0.008555355,0.000003476606,0.00001128338,0.00004983123,0.00004778837,0.9212487,0.06723973,0.002065019,0.0004660438,0.00001933297],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9938781,0.00007920901,0.005470172,0.00001845938,0.000004295675,0.000006126967,0.00002964024,0.00001873002,0.0004953655],"genre_scores_gemma":[0.998297,0.00005744065,0.001468098,0.00000543077,0.000001757335,0.000004968673,0.00003932151,0.000003625368,0.0001222493],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008380286,"threshold_uncertainty_score":0.002498269,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03244957713312699,"score_gpt":0.2418321373836583,"score_spread":0.2093825602505313,"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."}}