{"id":"W2005370652","doi":"10.1021/jp030111v","title":"Exploration of the Full Conformational Space of<i>N</i>-Acetyl-<scp>l</scp>-glutamine-<i>N</i>-methylamide. An ab Initio and Density Functional Theory Study","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Consejo Nacional de Investigaciones Científicas y Técnicas; Universidad Nacional de San Luis","keywords":"Ramachandran plot; Conformational isomerism; Ab initio; Chemistry; Density functional theory; Hydrogen bond; Molecule; Computational chemistry; Stereochemistry; Crystallography; Protein structure; Organic chemistry","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":[0.0005609092,0.0001310125,0.0001961103,0.000011221,0.00008397406,0.00001045606,0.0001905202,0.00006952681,0.000003747384],"category_scores_gemma":[0.0003799497,0.00007918521,0.0001070506,0.00008915437,0.0002297408,0.00003168736,0.00006737131,0.000204037,2.199271e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009714399,"about_ca_system_score_gemma":0.0001146465,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000145482,"about_ca_topic_score_gemma":0.000001646951,"domain_scores_codex":[0.9990147,0.0001993336,0.0002971039,0.00009498467,0.0002899337,0.0001039058],"domain_scores_gemma":[0.9987944,0.0001361968,0.0004699147,0.0002508933,0.0002941769,0.00005437654],"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":[0.0001558914,0.000193401,0.0001819923,0.00003199955,0.00009716851,5.130677e-7,0.000602567,0.001777826,0.9959874,0.0008228102,0.00005533297,0.00009311826],"study_design_scores_gemma":[0.0007263493,0.0004778744,0.001801961,0.00001489732,0.0001093803,0.0001002053,0.002311127,0.0002143158,0.987656,0.00631547,0.0002155877,0.00005684592],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9924728,0.0001309453,0.006625193,0.00002900366,0.00002964162,0.0001216221,0.00001472563,0.000001880737,0.0005741756],"genre_scores_gemma":[0.9995503,0.00002272547,0.00009567104,0.00003984185,0.0002027187,0.000002409506,0.00001031844,0.000008264638,0.0000676876],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008331394,"threshold_uncertainty_score":0.3229079,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01031878481257664,"score_gpt":0.230842728551485,"score_spread":0.2205239437389083,"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."}}