{"id":"W2968294177","doi":"10.3390/molecules24162908","title":"Impact of the Position of the Chemically Modified 5-Furyl-2′-Deoxyuridine Nucleoside on the Thrombin DNA Aptamer–Protein Complex: Structural Insights into Aptamer Response from MD Simulations","year":2019,"lang":"en","type":"article","venue":"Molecules","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph; University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada; University of Lethbridge","keywords":"Aptamer; Nucleoside; Nucleobase; Deoxyuridine; DNA; Chemistry; Thrombin; Combinatorial chemistry; Computational biology; Biochemistry; Biology; Molecular biology","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":[0.0002707893,0.0007755317,0.0006495311,0.0003234513,0.0006156062,0.0007594824,0.0007834033,0.001028632,0.002810963],"category_scores_gemma":[0.000976161,0.0004472483,0.0004834761,0.0002723843,0.0005507722,0.000642166,0.0004287989,0.0007630407,0.0003209038],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008980775,"about_ca_system_score_gemma":0.001045386,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008236939,"about_ca_topic_score_gemma":0.007074351,"domain_scores_codex":[0.9998745,0.00002377164,0.000005866916,0.0000242377,0.00002705205,0.00004462802],"domain_scores_gemma":[0.9995969,0.000223432,0.00003925168,0.00002311472,0.0000471502,0.0000701828],"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":[0.0007046015,0.0003458057,0.00631626,0.0002218806,0.0001781357,0.0007669544,0.0002015447,0.9205101,0.06239406,0.002904817,0.0006014431,0.004854529],"study_design_scores_gemma":[0.0001123541,0.0004562635,0.003060129,0.00004795837,0.00009456753,0.00006670519,0.0002226209,0.9758183,0.01812945,0.0005515163,0.001389112,0.00005103166],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.991613,0.0003004452,0.002881167,0.0001428926,0.00003655769,0.00002890253,0.0002490054,0.00006077571,0.004687209],"genre_scores_gemma":[0.9971356,0.0002241055,0.001811592,0.00004904477,0.000004761946,0.00004118326,0.0002351302,0.00003825611,0.0004603796],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008236939,"threshold_uncertainty_score":0.01637799,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007769922527960838,"score_gpt":0.2391576137875002,"score_spread":0.2313876912595393,"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."}}