{"id":"W2322084313","doi":"10.1021/jp1090747","title":"The Structures and Stabilities of the Complexes of Biologically Available Ligands with Fe(III)−Porphine: An Ab Initio Study","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Imidazole; Ground state; Density functional theory; Heme; Ab initio; Spin states; Stereochemistry; Hydrogen bond; Crystallography; Hydroxide; Computational chemistry; Cytochrome; Solvation; Medicinal chemistry; Molecule; Inorganic chemistry; Organic chemistry; Enzyme","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":[0.0006083647,0.0001826396,0.0003629815,0.000009435636,0.0001946027,0.00003545553,0.0008230129,0.00006486254,0.0003036336],"category_scores_gemma":[0.0002257053,0.00007179048,0.0001014773,0.0001111083,0.0007421827,0.00009210992,0.0001480165,0.0006151748,4.171658e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001174677,"about_ca_system_score_gemma":0.0000945746,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002004955,"about_ca_topic_score_gemma":0.00001369625,"domain_scores_codex":[0.9986724,0.00005203378,0.0004718959,0.0001288564,0.0005154798,0.0001593099],"domain_scores_gemma":[0.9976568,0.000547687,0.0007756868,0.0005824185,0.0003590438,0.00007837061],"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":[0.0002372801,0.0002612078,0.000513952,0.0000630393,0.0001151717,9.596122e-7,0.0009192663,0.00002366562,0.9974348,0.0003075821,0.00003604599,0.00008706262],"study_design_scores_gemma":[0.0007034811,0.0001851238,0.0012122,0.00002316058,0.0001222336,0.00005552536,0.003706516,0.00008043474,0.9890742,0.004694134,0.00004976541,0.00009323616],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989211,0.00005466421,0.000006568646,0.000101125,0.00002640762,0.00008226825,0.00003600377,0.000007616544,0.0007642506],"genre_scores_gemma":[0.999479,0.00001213433,0.00006714184,0.00001105769,0.0002196038,0.000002732832,0.000003154847,0.00001342213,0.0001917653],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008360578,"threshold_uncertainty_score":0.3324575,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01568531866838082,"score_gpt":0.2443096153511428,"score_spread":0.228624296682762,"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."}}