{"id":"W1979537995","doi":"10.1016/j.theochem.2008.07.042","title":"Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size","year":2008,"lang":"en","type":"article","venue":"Journal of Molecular Structure THEOCHEM","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":17,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Institute for Nanotechnology","funders":"","keywords":"Chemical shift; Chemistry; Chromophore; Radius of convergence; Physics; Atomic physics; Molecular physics; Computational chemistry; Chemical physics; Quantum mechanics; Mathematical analysis; Mathematics","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":[0.0001753021,0.0002689497,0.0004485081,0.00008680709,0.00003179736,0.000008583286,0.0004824789,0.0002805494,0.0000216002],"category_scores_gemma":[0.0003165683,0.0002123594,0.0001458527,0.0002924036,0.0001531733,0.000008664046,0.0001290238,0.0003747399,5.231685e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003706553,"about_ca_system_score_gemma":0.0002327237,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008424292,"about_ca_topic_score_gemma":0.000007465086,"domain_scores_codex":[0.9982607,0.00009200828,0.0005556996,0.0003332874,0.000447542,0.0003107541],"domain_scores_gemma":[0.9988316,0.00001389922,0.0002846962,0.0004351461,0.0002594026,0.0001752594],"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":[0.001999015,0.00004268129,0.00008070907,0.00002266719,0.00003335726,0.0002442761,0.00017438,0.001153765,0.9942589,0.001743093,0.00003123205,0.0002158605],"study_design_scores_gemma":[0.001479349,0.001110935,0.0006965592,0.000126125,0.00002903189,0.0005852826,0.00002747828,0.001729124,0.9872144,0.006553673,0.0001436073,0.0003043785],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9941975,0.0008678126,0.00435126,0.0001557469,0.0000337846,0.0003186616,0.00002118622,0.000005664011,0.00004836914],"genre_scores_gemma":[0.9754553,0.00003171125,0.02417478,0.0002228332,0.00005082533,0.00000366379,0.000003853096,0.00004233909,0.00001465022],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01982352,"threshold_uncertainty_score":0.8659765,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004793705598256677,"score_gpt":0.2110797423162015,"score_spread":0.2062860367179448,"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."}}