{"id":"W2076329585","doi":"10.1529/biophysj.106.093773","title":"Quantitative Vibrational Dynamics of Iron in Carbonyl Porphyrins","year":2007,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Hemoglobin structure and function","field":"Biochemistry, Genetics and Molecular Biology","cited_by":48,"is_retracted":false,"has_abstract":false,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"Basic Energy Sciences; National Institute of General Medical Sciences; U.S. Department of Energy; Office of Science; National Institutes of Health; National Science Foundation","keywords":"Chemistry; Raman spectroscopy; Molecular vibration; Density functional theory; Resonance (particle physics); Resonance Raman spectroscopy; Porphyrin; Rotational–vibrational coupling; Excitation; Imidazole; Computational chemistry; Spectroscopy; Bond length; Infrared spectroscopy; Molecular physics; Atomic physics; Crystallography; Photochemistry; Molecule; Stereochemistry","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":[0.0001372656,0.00007057522,0.00009229132,0.00004661958,0.00002628012,0.000007326112,0.00006710311,0.00008033892,0.00001005386],"category_scores_gemma":[0.00003145127,0.00006134932,0.00006785399,0.00009142976,0.00005547169,0.000004557628,0.0000206797,0.0001194707,0.000001951958],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000268542,"about_ca_system_score_gemma":0.00004671476,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001043746,"about_ca_topic_score_gemma":0.00005602301,"domain_scores_codex":[0.9994205,0.00002137989,0.0002001213,0.0001027354,0.0001240798,0.0001312055],"domain_scores_gemma":[0.9997125,0.00001208818,0.00008642086,0.0000705838,0.00006346193,0.00005497813],"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":[0.0001982471,0.00005816696,0.003015582,0.000003737378,0.00001204958,0.000007355195,0.00002335011,0.00006976948,0.9916301,0.003617781,0.00007072496,0.001293076],"study_design_scores_gemma":[0.0009584415,0.001153802,0.1332602,0.00001928325,0.00001649675,0.00008633633,0.0002822201,0.001369775,0.8608546,0.001150413,0.0006186498,0.0002298275],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9730663,0.00002064019,0.02559877,0.00008916535,0.0001708918,0.00003367839,0.000008851759,0.000001676366,0.001010049],"genre_scores_gemma":[0.9972503,0.00001376848,0.002278883,0.00005617361,0.0003283256,4.180696e-7,0.00003867864,0.00000638561,0.00002710944],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1307756,"threshold_uncertainty_score":0.2501753,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007658478629026834,"score_gpt":0.2584925301137743,"score_spread":0.2508340514847475,"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."}}