{"id":"W2116465247","doi":"10.1016/j.abb.2010.04.021","title":"The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations","year":2010,"lang":"en","type":"review","venue":"Archives of Biochemistry and Biophysics","topic":"Hemoglobin structure and function","field":"Biochemistry, Genetics and Molecular Biology","cited_by":19,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Manitoba","funders":"Barcelona Supercomputing Center; Ministerio de Ciencia e Innovación; Generalitat de Catalunya","keywords":"Chemistry; Heme; Catalytic cycle; Peroxidase; Crystallography; Molecular dynamics; Ab initio; Enzyme; Enzyme catalysis; X-ray; Stereochemistry; Computational chemistry; Biochemistry; Organic chemistry; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006932705,0.0003001619,0.0005858833,0.00006351535,0.00009187387,0.00002161779,0.000222681,0.0002698368,6.131497e-7],"category_scores_gemma":[0.0000513074,0.0002168162,0.0002429633,0.0001477045,0.0007185302,0.000006131359,0.0002118883,0.000279807,1.04089e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000003919769,"about_ca_system_score_gemma":0.00007853659,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002552363,"about_ca_topic_score_gemma":0.00002861106,"domain_scores_codex":[0.9987842,0.00005876383,0.0004891568,0.0003931653,0.00009171708,0.0001830392],"domain_scores_gemma":[0.9989949,0.0001648313,0.0003224491,0.0004213213,0.00002711921,0.00006939479],"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":[0.00003597175,0.00003749277,0.0001957806,0.00134585,0.000168922,7.935639e-7,0.00004228204,0.000001388526,0.7063863,0.00001281655,0.000003518816,0.2917689],"study_design_scores_gemma":[0.001200365,0.0007579027,0.001301601,0.004696884,0.001733282,0.00003647586,0.0004491295,0.0001032518,0.7292566,0.003797336,0.254949,0.00171825],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"review","genre_gemma":"empirical","genre_scores_codex":[0.3989995,0.59975,0.00004165241,0.000007664733,0.00002413516,0.000208062,0.0006973299,0.000004609673,0.000266984],"genre_scores_gemma":[0.5522671,0.4461913,0.0001097619,0.000002806213,0.00007084363,0.000007765965,0.001318734,0.0000143545,0.00001727604],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.2900507,"threshold_uncertainty_score":0.884151,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005348537371570361,"score_gpt":0.2649208365846863,"score_spread":0.259572299213116,"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."}}