{"id":"W4391464323","doi":"10.1021/acs.jctc.3c00926","title":"Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors","year":2024,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Photosynthetic Processes and Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"Basic Energy Sciences; National Heart, Lung, and Blood Institute; Alliance de recherche numérique du Canada; Brock University; U.S. Department of Energy","keywords":"Nucleophile; Electrophile; Photosystem II; Chemistry; Reactivity (psychology); Density functional theory; Molecule; Computational chemistry; Catalysis; Photochemistry; Chemical physics; Combinatorial chemistry; Photosynthesis; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002079001,0.0003239235,0.0002228426,0.0003106887,0.000250808,0.0003856946,0.0004289369,0.0004525188,0.0009802828],"category_scores_gemma":[0.0004574528,0.0001394264,0.000276795,0.0003275406,0.000496633,0.0006826564,0.0003245024,0.0004007532,0.00005682766],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005311192,"about_ca_system_score_gemma":0.0002527903,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001747336,"about_ca_topic_score_gemma":0.001346747,"domain_scores_codex":[0.9999478,0.00001531461,0.000002235367,0.00001059306,0.00001342446,0.00001060181],"domain_scores_gemma":[0.9998857,0.00006916743,0.00001411736,0.00001364192,0.000009553625,0.00000794444],"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":[0.000301913,0.0001705708,0.004376835,0.0002237817,0.00006997881,0.0001342092,0.0001455814,0.8004571,0.1280773,0.05064525,0.0005131214,0.01488435],"study_design_scores_gemma":[0.00002331255,0.00006626192,0.001055586,0.000004466535,0.00001100036,0.00001319354,0.0000367754,0.9782994,0.01005557,0.01014046,0.0002754812,0.00001853191],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9716566,0.0001880634,0.0258786,0.0001098644,0.00001182211,0.00001182334,0.00007632271,0.00004551587,0.002021326],"genre_scores_gemma":[0.9973512,0.00007623596,0.002368862,0.00001060941,0.00000168048,0.00001099277,0.00005338527,0.000007746143,0.0001193159],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001747336,"threshold_uncertainty_score":0.003853559,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02745512818225221,"score_gpt":0.2601248381841973,"score_spread":0.2326697100019451,"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."}}