{"id":"W2025096628","doi":"10.1139/v06-036","title":"Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis","year":2006,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":53,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Center for Research Resources; National Institute of General Medical Sciences; National Institutes of Health","keywords":"Conformational isomerism; Chemistry; Hydrogen bond; Intramolecular force; Solvent; Molecular dynamics; Nuclear magnetic resonance spectroscopy; Stereochemistry; Solvent effects; Hydroxymethyl; Computational chemistry; Crystallography; Molecule; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002176032,0.0002265781,0.0004747997,0.0002054715,0.0001100595,0.00008448894,0.0001602359,0.0002023587,0.0006725355],"category_scores_gemma":[0.000289294,0.0002353254,0.0002706531,0.0003937249,0.00007756585,0.00007485128,0.00001206838,0.0004102639,0.000001554499],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004126489,"about_ca_system_score_gemma":0.0003959234,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005277443,"about_ca_topic_score_gemma":0.00788662,"domain_scores_codex":[0.9985571,0.00001639102,0.0006006784,0.000243894,0.0001814686,0.000400451],"domain_scores_gemma":[0.9987488,0.0001453224,0.000292099,0.0002574369,0.00009777104,0.0004585774],"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":[0.00001697508,0.00003273248,0.04625653,0.0002207959,0.000190658,0.0004744072,0.0001413395,0.002470356,0.949184,0.00000883869,0.0003853621,0.000618027],"study_design_scores_gemma":[0.0004249263,0.000007727735,0.003823356,0.0003137733,0.000265057,0.00007950712,0.0001959701,0.0004096387,0.9933357,0.0003657847,0.0004983947,0.0002801253],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.988553,0.001378558,0.00000660799,0.0002216979,0.0000418242,0.00002562168,0.00003025659,0.000007898876,0.009734484],"genre_scores_gemma":[0.9991125,0.00002150626,0.00007378143,0.00003803162,0.0003324468,0.00000575148,0.00002847934,0.00002023969,0.0003671875],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04415177,"threshold_uncertainty_score":0.9596289,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0171950599033711,"score_gpt":0.2154661425835815,"score_spread":0.1982710826802104,"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."}}