{"id":"W2391787668","doi":"10.1021/acs.jpcb.6b00174","title":"Radical Formation Initiates Solvent-Dependent Unfolding and β-sheet Formation in a Model Helical Peptide","year":2016,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Hungarian Scientific Research Fund; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft","keywords":"Chemistry; Peptide; Radical; Hydrogen bond; Crystallography; Helix (gastropod); Molecule; Beta sheet; Molecular dynamics; Computational chemistry; 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":[0.0001565253,0.0002285335,0.0001986392,0.00006333281,0.0002136965,0.0001654722,0.0001890794,0.0002386953,0.000591152],"category_scores_gemma":[0.0002906567,0.0001170359,0.0001628573,0.00007374723,0.0002257144,0.0003475229,0.0001316848,0.0003354779,0.0000904348],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002099305,"about_ca_system_score_gemma":0.0001731894,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005438355,"about_ca_topic_score_gemma":0.0005138475,"domain_scores_codex":[0.9999448,0.000007788931,0.000002561362,0.00001711337,0.00001188224,0.00001586447],"domain_scores_gemma":[0.9999123,0.00002890737,0.00001969625,0.000004764289,0.00001240345,0.00002193731],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002252239,0.00007544718,0.001393422,0.0000711566,0.00002378239,0.0001490675,0.0001119256,0.009338412,0.9866368,0.0002874941,0.00006155002,0.001625708],"study_design_scores_gemma":[0.00006593222,0.0009545621,0.005460776,0.00001385726,0.00002608989,0.0001387935,0.00009097111,0.0745682,0.9172922,0.0004389958,0.0009243318,0.00002522799],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9992476,0.00006958907,0.000498707,0.000010743,0.000003313867,0.000004596379,0.00001748859,0.000009768806,0.0001382894],"genre_scores_gemma":[0.9989801,0.00007238743,0.0007507627,0.00001033947,0.000001583542,0.000006578325,0.0000535437,0.000005662333,0.000119077],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.000591152,"threshold_uncertainty_score":0.001977623,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008632516756017209,"score_gpt":0.2394655782645065,"score_spread":0.2308330615084893,"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."}}