{"id":"W1989789319","doi":"10.1021/jp710917t","title":"Ab Initio and QM/MM Study of Electron Addition on the Disulfide Bond in Thioredoxin","year":2008,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Redox biology and oxidative stress","field":"Biochemistry, Genetics and Molecular Biology","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; ONIOM; QM/MM; Ab initio; Molecule; Crystallography; Electron affinity (data page); Stereochemistry; Computational chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001991869,0.00009749404,0.0001530257,0.000009894723,0.00006696031,0.000002937179,0.000186348,0.00005470762,0.000006122259],"category_scores_gemma":[0.000101407,0.0000516026,0.00005360877,0.000059668,0.0002099412,0.000004209026,0.00004321703,0.0002723415,5.179692e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00000788262,"about_ca_system_score_gemma":0.00003096642,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003889577,"about_ca_topic_score_gemma":0.000003391438,"domain_scores_codex":[0.9993765,0.0001095023,0.000196455,0.00009010782,0.0001190863,0.0001082989],"domain_scores_gemma":[0.9994431,0.0001181844,0.0001940086,0.0001588557,0.00005750031,0.00002835509],"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":[0.0004328738,0.0004162329,0.0007678769,0.000006294471,0.00005199277,0.000006123942,0.0003944495,0.00004121011,0.9972917,0.0000202516,0.0004790944,0.00009190058],"study_design_scores_gemma":[0.0006094499,0.0009495214,0.01781482,0.00002166935,0.00002232373,0.00005495799,0.0006436395,0.000008827909,0.979435,0.0002669099,0.0001113366,0.00006151658],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989079,0.0001326557,0.000005242652,0.000153123,0.000009223939,0.00007182891,0.000008338498,9.039765e-7,0.0007108269],"genre_scores_gemma":[0.9995195,0.0001476517,0.000002851587,0.00004767043,0.000224085,0.000002915037,0.000007323381,0.000005482076,0.00004254497],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01785667,"threshold_uncertainty_score":0.2104293,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01104278144590127,"score_gpt":0.2544980115253104,"score_spread":0.2434552300794092,"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."}}