{"id":"W2107035854","doi":"10.1002/prot.10170","title":"Atoms‐in‐molecules study of the genetically encoded amino acids. II. Computational study of molecular geometries","year":2002,"lang":"en","type":"article","venue":"Proteins Structure Function and Bioinformatics","topic":"RNA and protein synthesis mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; University of Toronto","funders":"","keywords":"Transferability; Molecule; Chemistry; Atom (system on chip); Atoms in molecules; Amino acid; Basis set; Computational chemistry; Group (periodic table); Density functional theory; Electron density; Crystallography; Topology (electrical circuits); Electron; Physics; Mathematics; Computer science; Combinatorics; Quantum mechanics","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":[0.0002405059,0.0004382966,0.0007683457,0.0003843249,0.0006582465,0.0005610842,0.001009086,0.0008258117,0.00272766],"category_scores_gemma":[0.0007395769,0.0002180179,0.0005760484,0.0005263953,0.0005299692,0.0004849917,0.0004616617,0.0008361298,0.0002803109],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008374215,"about_ca_system_score_gemma":0.001208773,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004368579,"about_ca_topic_score_gemma":0.004574822,"domain_scores_codex":[0.999899,0.0000305198,0.00000309594,0.00001515888,0.00003219893,0.00002003636],"domain_scores_gemma":[0.9997239,0.0001637583,0.00003124846,0.0000295043,0.0000328197,0.0000188129],"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":[0.00005499803,0.00005460314,0.001454526,0.000207326,0.00004404951,0.00024554,0.00004446673,0.9648904,0.003669007,0.02097414,0.0007485265,0.007612526],"study_design_scores_gemma":[0.00003385434,0.0001182516,0.0007317474,0.00002110191,0.00002331771,0.0000812537,0.00008595978,0.9867998,0.003250324,0.006479835,0.002360886,0.00001364405],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8919976,0.001498786,0.07800702,0.0008268055,0.0001158869,0.0001843331,0.0019404,0.0002556153,0.02517349],"genre_scores_gemma":[0.9203616,0.001004533,0.07461123,0.0001246905,0.00003819311,0.0003758623,0.001429995,0.00007618779,0.001977823],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004368579,"threshold_uncertainty_score":0.009124935,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008963201671799781,"score_gpt":0.2060685916818609,"score_spread":0.1971053900100611,"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."}}