{"id":"W4396580114","doi":"10.26434/chemrxiv-2024-nmm8w","title":"Exploring the stereochemistry-specific tendency for interdigitation in synthetic monomycoloyl glycerol analogs through molecular dynamics simulations","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Glycerol; Molecular dynamics; Dynamics (music); Chemistry; Stereochemistry; Computational biology; Biochemistry; Computational chemistry; Biology; Physics","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":[0.0002643144,0.0005787709,0.000408357,0.0003884825,0.0005175659,0.0004972339,0.0006412254,0.0007282065,0.001455067],"category_scores_gemma":[0.000648072,0.0003328361,0.0003788693,0.0003083181,0.0004946141,0.0005625217,0.0003314495,0.0006210077,0.0001269493],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001067474,"about_ca_system_score_gemma":0.001311617,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008853951,"about_ca_topic_score_gemma":0.007868189,"domain_scores_codex":[0.9999285,0.00001579195,0.000003219952,0.00001304804,0.00001540969,0.00002407006],"domain_scores_gemma":[0.9997495,0.0001236391,0.00003601373,0.00001451616,0.00003839145,0.00003800146],"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":[0.0002311948,0.0002061892,0.003654609,0.00008685049,0.00006954549,0.0001385224,0.00008763975,0.9740952,0.0141452,0.003857575,0.000393144,0.003034204],"study_design_scores_gemma":[0.00003186896,0.00004081427,0.0004404571,0.00000498176,0.000009619403,0.000005069591,0.00002265929,0.996969,0.001847263,0.0003305116,0.0002922513,0.000005496968],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9872711,0.0001595133,0.008475581,0.0001615409,0.00002050025,0.00004624229,0.0002612369,0.00009447651,0.003509714],"genre_scores_gemma":[0.9921743,0.0001859394,0.006467746,0.00005854458,0.00000589653,0.0001257205,0.0003646367,0.00005177046,0.0005654295],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008853951,"threshold_uncertainty_score":0.01760483,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05443737623127395,"score_gpt":0.2789217333046864,"score_spread":0.2244843570734124,"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."}}