{"id":"W1977900307","doi":"10.1021/ct700284r","title":"Approach for the Simulation and Modeling of Flexible Rings:  Application to the α-<scp>d</scp>-Arabinofuranoside Ring, a Key Constituent of Polysaccharides from <i>Mycobacterium </i><i>tuberculosis</i>","year":2007,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Alberta Glycomics Centre; University of Alberta","funders":"National Center for Research Resources","keywords":"Conformational isomerism; Furanose; Ring (chemistry); Molecular dynamics; Chemistry; Conformational ensembles; Mycobacterium tuberculosis; Molecule; Stereochemistry; Computational chemistry; Tuberculosis; 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":[0.0006186273,0.00072785,0.0008150801,0.0004720632,0.0008070632,0.0007959142,0.001398205,0.002077383,0.002924021],"category_scores_gemma":[0.00140684,0.0004312386,0.0006104812,0.0006411542,0.0006974679,0.0005138676,0.0007878566,0.001218942,0.0003658778],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001017804,"about_ca_system_score_gemma":0.001482003,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01216333,"about_ca_topic_score_gemma":0.007857178,"domain_scores_codex":[0.9998554,0.00005182745,0.000006392189,0.00002002516,0.00004343991,0.00002293127],"domain_scores_gemma":[0.9995114,0.0003014928,0.00003674444,0.00003235297,0.00006740816,0.00005065411],"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":[0.00005264732,0.00006706433,0.0004819205,0.00004574144,0.00002616437,0.00008833515,0.00005176086,0.9878307,0.001698796,0.005106429,0.0004672116,0.004083262],"study_design_scores_gemma":[0.00001047727,0.000007500804,0.00003352317,0.00000207348,0.000001275404,0.000004444283,0.000004604232,0.9989921,0.0001682008,0.0004907232,0.0002830038,0.00000201019],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4471751,0.001013899,0.5132032,0.001750827,0.0003214296,0.000526527,0.001456941,0.002485449,0.03206649],"genre_scores_gemma":[0.7258294,0.0006982512,0.2644634,0.000289959,0.00008063889,0.001371297,0.0008918548,0.0005885644,0.005786562],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01216333,"threshold_uncertainty_score":0.02418506,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01762588938130398,"score_gpt":0.2640582573835364,"score_spread":0.2464323680022324,"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."}}