{"id":"W2899621528","doi":"10.1016/j.chemphys.2018.11.003","title":"Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations","year":2018,"lang":"en","type":"article","venue":"Chemical Physics","topic":"Photosynthetic Processes and Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":13,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"University of Tsukuba; Canadian Cardiovascular Society","keywords":"Chemistry; Valence (chemistry); Photosystem II; Oxygen atom; Oxygen; Reaction intermediate; Intermediate state; Oxygen-evolving complex; Oxygen evolution; Spectroscopy; Femtosecond; Hydroxide; Crystallography; Photochemistry; Atomic physics; Physical chemistry; Molecule; Physics; Inorganic chemistry; Catalysis; Photosynthesis; Laser","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"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":[0.0003451908,0.0005367855,0.000393831,0.0003285116,0.0006447939,0.0008210849,0.0009527307,0.0009586867,0.005417234],"category_scores_gemma":[0.0004501756,0.0003092814,0.0005254138,0.0001750101,0.0005502352,0.001080627,0.0007577961,0.0007977772,0.0003795372],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002977895,"about_ca_system_score_gemma":0.0005660157,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006768397,"about_ca_topic_score_gemma":0.0006695715,"domain_scores_codex":[0.999917,0.0000121935,0.000004535848,0.00002543285,0.00001462397,0.00002616825],"domain_scores_gemma":[0.9998722,0.00003096006,0.00002077288,0.0000390774,0.00001130225,0.00002570456],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001911233,0.0006577484,0.01816427,0.001832443,0.0002081959,0.004104299,0.0008660001,0.1689221,0.272171,0.4785882,0.00503076,0.04754385],"study_design_scores_gemma":[0.0007304593,0.0007552173,0.01074239,0.0001381807,0.0003612975,0.001011346,0.0008297805,0.7353013,0.07181168,0.1697462,0.008415919,0.0001562588],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9327408,0.0006772282,0.0419283,0.0007013558,0.0001368001,0.00007398626,0.0004887799,0.0005477184,0.02270502],"genre_scores_gemma":[0.9939035,0.00009890847,0.005341946,0.00003886903,0.000006913051,0.00002759933,0.0001273955,0.0000318004,0.0004231167],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005417234,"threshold_uncertainty_score":0.01812243,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008411130463412677,"score_gpt":0.2415507793677947,"score_spread":0.233139648904382,"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."}}