{"id":"W1990345813","doi":"10.1016/j.biomaterials.2009.11.060","title":"Molecular dynamics study of the encapsulation capability of a PCL–PEO based block copolymer for hydrophobic drugs with different spatial distributions of hydrogen bond donors and acceptors","year":2009,"lang":"en","type":"article","venue":"Biomaterials","topic":"Block Copolymer Self-Assembly","field":"Materials Science","cited_by":51,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation","keywords":"Hydrogen bond; Copolymer; Materials science; Molecular dynamics; Molecule; Intermolecular force; Solubility; Polymer chemistry; Chemical engineering; Organic chemistry; Chemistry; Computational chemistry; Polymer; Composite material","routes":{"ca_aff":true,"ca_fund":true,"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":[0.000103017,0.0001686749,0.0001484879,0.0001049346,0.0001540248,0.0001848966,0.0001611194,0.000151185,0.001245557],"category_scores_gemma":[0.0002255133,0.0001053155,0.0001276031,0.0001145218,0.0002040832,0.0003213722,0.0000705961,0.0003048521,0.0001399432],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000375821,"about_ca_system_score_gemma":0.0001995319,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001234293,"about_ca_topic_score_gemma":0.001003324,"domain_scores_codex":[0.9999686,0.000002665212,0.000001159199,0.000009132727,0.000008100435,0.00001025238],"domain_scores_gemma":[0.9998835,0.000047302,0.000029803,0.00000503284,0.00001542159,0.00001892189],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002125024,0.00006878841,0.0006116129,0.00004484479,0.00001248677,0.00006600552,0.00007948669,0.004094707,0.9919468,0.0008137557,0.00008256389,0.001966404],"study_design_scores_gemma":[0.00005788729,0.0002859771,0.004470543,0.000007908614,0.00002355869,0.00004943558,0.00003913721,0.09658649,0.8973853,0.0001587915,0.0009124218,0.00002253006],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9983374,0.00009844016,0.0009082282,0.00003000652,0.000004762032,0.000004510993,0.00005108299,0.00001443775,0.0005510392],"genre_scores_gemma":[0.9986946,0.0000744587,0.000682722,0.000007723626,0.000002032397,0.00000815986,0.0000591515,0.000006634868,0.0004645525],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001245557,"threshold_uncertainty_score":0.004166782,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005927521919248406,"score_gpt":0.2275599092544944,"score_spread":0.221632387335246,"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."}}