{"id":"W2035928876","doi":"10.1139/v00-029","title":"Peptide models XXVII. An exploratory ab initio study on the 21<sup>st</sup> amino acid side-chain conformations of <i>N</i>-formyl-L-selenocysteinamide (For-L-Sec-NH<sub>2</sub>) and <i> N</i>-acetyl-L-selenocysteine-<i>N</i>-methylamide (Ac-L-Sec-NHMe) in their γ<sub>L</sub> backbone conformation","year":2000,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Cancer Institute; Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Conformational isomerism; Ab initio; Selenocysteine; Molecule; Density functional theory; Side chain; Chain (unit); Crystallography; Atoms in molecules; Natural bond orbital; Computational chemistry; Ab initio quantum chemistry methods; Stereochemistry; Electron localization function; Electron density; Electron; Cysteine","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001617832,0.0009173747,0.001227076,0.0003270618,0.0006182012,0.0002395321,0.001096378,0.0007077562,0.0001769108],"category_scores_gemma":[0.0001876239,0.0007883342,0.0003810389,0.000595177,0.0005006665,0.001463267,0.00007109997,0.001802751,0.00001593289],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007737,"about_ca_system_score_gemma":0.001895231,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003122498,"about_ca_topic_score_gemma":0.001183952,"domain_scores_codex":[0.9946479,0.0001688275,0.002650152,0.0005735738,0.0007718758,0.001187684],"domain_scores_gemma":[0.9953548,0.000440255,0.001296537,0.001070689,0.0007909545,0.00104671],"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":[0.0006055791,0.0003526054,0.0003120291,0.0008821649,0.0006099584,0.0001770876,0.0219479,0.01452017,0.9519619,0.0002744152,0.001557957,0.006798184],"study_design_scores_gemma":[0.00488667,0.0005419619,0.0000745531,0.0009446254,0.0001948327,0.0007133423,0.03498341,0.01101113,0.9434241,0.001284124,0.0009432774,0.000997999],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913124,0.001342802,0.000115343,0.0002858373,0.0001285615,0.0006578877,0.0005693545,0.00005850756,0.005529267],"genre_scores_gemma":[0.9979619,0.0006661378,0.00005711412,0.0003800681,0.0003661942,0.00009190788,0.0002296623,0.0001380096,0.000109047],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01303551,"threshold_uncertainty_score":0.9994568,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01376950423229297,"score_gpt":0.1959815284894126,"score_spread":0.1822120242571196,"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."}}