{"id":"W2326552905","doi":"10.1021/ct5005214","title":"Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition","year":2014,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Plant biochemistry and biosynthesis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Allison University","funders":"Division of Molecular and Cellular Biosciences; National Center for Research Resources; National Institute of General Medical Sciences; Achievement Rewards for College Scientists Foundation; Howard Hughes Medical Institute; National Science Foundation","keywords":"Density functional theory; Moiety; Chemistry; Deprotonation; Protonation; QM/MM; Catalysis; Active site; Computational chemistry; Combinatorial chemistry; Stereochemistry; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00111953,0.0006400269,0.0008489649,0.0006384885,0.0009558585,0.0009338444,0.00182069,0.001298194,0.004101929],"category_scores_gemma":[0.001021247,0.0002741118,0.0009118289,0.0005008872,0.0008162514,0.0009306073,0.0006797914,0.001227475,0.0003335893],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001179294,"about_ca_system_score_gemma":0.001050094,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004886347,"about_ca_topic_score_gemma":0.003795694,"domain_scores_codex":[0.9997345,0.00008732128,0.00001080721,0.00001521998,0.0000986111,0.00005354326],"domain_scores_gemma":[0.9995283,0.0002263713,0.00003335876,0.00007196241,0.00009708651,0.00004297081],"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":[0.0003384878,0.0003406702,0.003252313,0.0006260264,0.0001387875,0.0009087191,0.0002214672,0.8114913,0.0289464,0.1318069,0.003323899,0.01860514],"study_design_scores_gemma":[0.00001778471,0.00003757253,0.0003229025,0.00001107165,0.000006102496,0.000018676,0.00003544651,0.9918834,0.001161876,0.006301704,0.0001947702,0.000008661459],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.801522,0.001778887,0.1562954,0.002419626,0.0002982872,0.0002161724,0.001414012,0.0007238302,0.03533176],"genre_scores_gemma":[0.9715598,0.0006833459,0.02528213,0.0002285874,0.00002922944,0.0002003647,0.0006658929,0.00009398224,0.001256671],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004886347,"threshold_uncertainty_score":0.0137223,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01788688332693013,"score_gpt":0.2349124049552521,"score_spread":0.2170255216283219,"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."}}