{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008999193,0.0001197665,0.0002379461,0.00003258004,0.00007192421,0.00002836949,0.0001355024,0.00009137454,0.000002616352],"category_scores_gemma":[0.0003192753,0.00008072954,0.0001036799,0.00008930212,0.0001040552,0.00009072151,0.00004064643,0.0001353412,7.709763e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002336034,"about_ca_system_score_gemma":0.00001910626,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001083561,"about_ca_topic_score_gemma":2.052044e-7,"domain_scores_codex":[0.9989784,0.00002458623,0.0005501176,0.0001450353,0.0001840663,0.0001178106],"domain_scores_gemma":[0.9966232,0.002557295,0.0004281266,0.0001219311,0.000201352,0.00006812515],"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":[0.0003219652,0.00006454621,0.0001327139,0.0001301631,0.0001154198,2.406667e-7,0.001470511,0.1102827,0.8821706,0.0007784119,0.000005310061,0.004527437],"study_design_scores_gemma":[0.0003438119,0.000014459,0.00003262298,0.0000781461,0.0001662689,0.00001412194,0.001228042,0.2362642,0.7560986,0.005680618,0.00003775171,0.00004134478],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6253332,0.0004367979,0.3738578,0.00002781664,0.00001913357,0.00008030985,0.00001188953,0.000005071831,0.0002279868],"genre_scores_gemma":[0.9980456,0.00002449485,0.001682295,0.00004622619,0.0001667379,0.000008837994,0.000009663239,0.000009629026,0.0000065144],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3727124,"threshold_uncertainty_score":0.3292055,"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."}}