{"id":"W2057412691","doi":"10.1021/jp101372s","title":"A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Azurin; Plastocyanin; Nitrite reductase; Density functional theory; Circular dichroism; Chemistry; Magnetic circular dichroism; Molecular physics; Computational chemistry; Physics; Crystallography; Enzyme; Biochemistry; Inorganic chemistry; Quantum mechanics; Redox","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":[0.0004306394,0.0002027889,0.0002910511,0.00002085496,0.0001467195,0.00002336891,0.0001744836,0.00008314013,0.0003613096],"category_scores_gemma":[0.0001181673,0.0001506105,0.00009514175,0.00008294005,0.000213986,0.00005239341,0.0000603359,0.0009979802,0.000002108725],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004120251,"about_ca_system_score_gemma":0.000117878,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001426551,"about_ca_topic_score_gemma":0.000003583494,"domain_scores_codex":[0.9986976,0.00009976649,0.0003072202,0.0002028732,0.0004782572,0.0002143242],"domain_scores_gemma":[0.998904,0.0001743144,0.0002890012,0.0003650059,0.0001329131,0.0001347885],"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":[0.0006990876,0.001119618,0.0002001007,0.00009402933,0.0000910114,0.0000163491,0.0001802612,0.000315048,0.9970955,0.00009837026,0.00001211582,0.00007856228],"study_design_scores_gemma":[0.002187626,0.0004766934,0.001318212,0.00005980248,0.0003716832,0.0001868859,0.0001309603,0.003532418,0.9889759,0.002547267,0.0000267784,0.0001857716],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989739,0.00007948104,0.0001816709,0.00007563401,0.000008397553,0.000134979,0.00001039351,0.00001084567,0.0005246721],"genre_scores_gemma":[0.9995097,0.000001824928,0.00001188896,0.00002468038,0.0002386235,0.000008060005,0.000003899617,0.00001819398,0.0001831649],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008119544,"threshold_uncertainty_score":0.6141717,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003763497020204553,"score_gpt":0.2122132151771232,"score_spread":0.2084497181569186,"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."}}