{"id":"W2026714989","doi":"10.1016/j.cplett.2008.01.076","title":"Proton distribution in one-electron reduced thioredoxin modulated by aspartate 30: A QM/MM study","year":2008,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Redox biology and oxidative stress","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Protonation; Oxidizing agent; Thioredoxin; Redox; Proton; Residue (chemistry); Photochemistry; Oxidative phosphorylation; Oxidative stress; Ion; Biochemistry; Inorganic 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008179901,0.0002197199,0.0002250662,0.00001408848,0.00007355899,0.000009244441,0.0002061215,0.0001595833,0.00000580399],"category_scores_gemma":[0.00003207295,0.0002169052,0.00007861503,0.0001566098,0.0001982539,0.000008301866,0.00007583245,0.0002641319,0.00001139591],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004862217,"about_ca_system_score_gemma":0.00002484986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002218261,"about_ca_topic_score_gemma":0.000001108571,"domain_scores_codex":[0.9986275,0.0001028871,0.000242592,0.0005200136,0.0001281154,0.0003788337],"domain_scores_gemma":[0.9994985,0.00001029706,0.00008914811,0.0002937076,0.00003997845,0.000068352],"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":[0.0001787715,0.000506489,0.005357683,0.000007419251,0.00006145926,0.000007669062,0.00009237017,0.00002719153,0.9906471,0.000004791553,0.002879812,0.000229205],"study_design_scores_gemma":[0.001031433,0.0001977402,0.00768299,0.000009705957,0.00001197305,0.000003149787,0.00001546179,0.00002758396,0.9903946,0.00005872196,0.0003137167,0.0002529329],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984426,0.00005442244,0.0003892526,0.0003008824,0.00003688355,0.0006520848,0.00004069311,0.00002106581,0.00006213152],"genre_scores_gemma":[0.997378,0.00002268385,0.00002373851,0.0003035927,0.0001556278,0.0001442663,0.001921024,0.00002020879,0.00003085723],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002566095,"threshold_uncertainty_score":0.8845139,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01305457369322704,"score_gpt":0.2477763039275579,"score_spread":0.2347217302343308,"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."}}