{"id":"W2081732056","doi":"10.1002/ejoc.200700116","title":"Conformation of Trisialic Acid Lactone: NMR Spectroscopic Analysis and Molecular Dynamics Simulation","year":2007,"lang":"en","type":"article","venue":"European Journal of Organic Chemistry","topic":"Glycosylation and Glycoproteins Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institute for Biological Sciences","funders":"Shanghai Ocean University; Academia Sinica; National Science Council","keywords":"Chemistry; Lactone; Molecular dynamics; Stereochemistry; Pyranose; Steric effects; Nuclear magnetic resonance spectroscopy; Crystallography; Molecular model; Cyclohexane conformation; Molecule; Computational chemistry; Hydrogen bond; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002008434,0.0004726893,0.0004633552,0.0004123797,0.0005398369,0.0004999995,0.0006913185,0.0005781474,0.00251736],"category_scores_gemma":[0.0004743903,0.0002739389,0.0003826449,0.0004411125,0.000395954,0.0004868003,0.0002613111,0.000566916,0.0002298707],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009996964,"about_ca_system_score_gemma":0.001003848,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008510897,"about_ca_topic_score_gemma":0.003834986,"domain_scores_codex":[0.999928,0.00001096355,0.000003117902,0.00001575815,0.00002087906,0.00002131854],"domain_scores_gemma":[0.9998472,0.00004152232,0.00001965427,0.00001382445,0.00004623358,0.0000315383],"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":[0.0002712738,0.000195471,0.002837462,0.0001102584,0.00006376844,0.0002878997,0.0001366868,0.9499733,0.0365687,0.004060302,0.0004985593,0.004996315],"study_design_scores_gemma":[0.00003061433,0.00007555473,0.0006084579,0.000006987433,0.00001302625,0.00001336717,0.00003114357,0.9934648,0.00500168,0.0003743347,0.0003670803,0.00001287564],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.980938,0.0002237856,0.01310092,0.0001465143,0.00002944428,0.00005445337,0.0004195319,0.0001820869,0.004905326],"genre_scores_gemma":[0.9914574,0.0001594372,0.007075352,0.0000338177,0.000005769669,0.00007635647,0.0004745898,0.00004103349,0.0006763031],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008510897,"threshold_uncertainty_score":0.01692271,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00575470111151512,"score_gpt":0.2593677322868668,"score_spread":0.2536130311753517,"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."}}