{"id":"W2784604659","doi":"10.5539/ijc.v10n1p137","title":"Modeling the Transition State Structures of the Reductive-Half Reaction Active Site of Xanthine Oxidase Bound to Guanine Analogues: A Density Functional Theory Approach","year":2018,"lang":"en","type":"article","venue":"International Journal of Chemistry","topic":"Metalloenzymes and iron-sulfur proteins","field":"Energy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Xanthine oxidase; Active site; Bond order; Density functional theory; Transition state; Bond length; Chalcogen; Stereochemistry; Transition metal; Crystallography; Computational chemistry; Enzyme; Crystal structure; Catalysis; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001541732,0.0004017866,0.0004507427,0.0003568351,0.0003472443,0.0004907325,0.0009368272,0.0009857293,0.002370401],"category_scores_gemma":[0.0001949986,0.0002920197,0.0006266094,0.0003604247,0.0002259528,0.0004308831,0.0002100202,0.0005503183,0.0002955426],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006811104,"about_ca_system_score_gemma":0.0008770733,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005901024,"about_ca_topic_score_gemma":0.004741971,"domain_scores_codex":[0.999938,0.00001180736,0.000002391866,0.00001000483,0.00002176012,0.00001603137],"domain_scores_gemma":[0.9999208,0.00003776013,0.00001106201,0.000005819914,0.00001733791,0.000007250851],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007163557,0.0001056206,0.001039879,0.0001995599,0.00004090764,0.0002541347,0.00005757832,0.9682955,0.01606667,0.009350944,0.000517036,0.004000607],"study_design_scores_gemma":[0.000006907876,0.00002668314,0.0002322849,0.000004019311,0.000005795154,0.00001347133,0.00001770196,0.9971168,0.001331011,0.0009220392,0.0003186725,0.000004525441],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8426876,0.001458896,0.1295616,0.0004539081,0.00005911843,0.0001183335,0.00188673,0.0003564923,0.02341733],"genre_scores_gemma":[0.9704397,0.0007405629,0.02416489,0.00005196618,0.00001192964,0.000217031,0.001165777,0.00004576493,0.003162327],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005901024,"threshold_uncertainty_score":0.01173335,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01532272707768194,"score_gpt":0.2422641032341953,"score_spread":0.2269413761565134,"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."}}