{"id":"W3162162640","doi":"10.1021/acs.jcim.1c00202","title":"Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of <sup>AN</sup>dG- and <sup>AP</sup>dG-Containing DNA Duplexes","year":2021,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation; Alberta Innovates - Technology Futures; University of Lethbridge","keywords":"DNA; Adduct; Chemistry; Stereochemistry; Glycosidic bond; Molecular dynamics; Duplex (building); DNA damage; Nucleotide; Biophysics; Biochemistry; Computational chemistry; Biology; Enzyme","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":[0.0001898544,0.0003589191,0.0004622813,0.0002390968,0.0004238767,0.0004763072,0.0004532963,0.0006022804,0.001589105],"category_scores_gemma":[0.0006691633,0.0002289767,0.0004018823,0.000204801,0.0003599746,0.0005883228,0.0003122444,0.0006539963,0.0001410492],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004911143,"about_ca_system_score_gemma":0.0004691153,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005398129,"about_ca_topic_score_gemma":0.004565137,"domain_scores_codex":[0.9999247,0.00001048463,0.000003817001,0.00002062516,0.00001610429,0.00002432316],"domain_scores_gemma":[0.9997109,0.0001394548,0.00002977745,0.00001745147,0.0000613264,0.00004099464],"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":[0.0006886828,0.0006581429,0.02123952,0.0003451841,0.0002332891,0.001298631,0.0005507477,0.811598,0.1451258,0.004935818,0.001457899,0.01186825],"study_design_scores_gemma":[0.00003491655,0.0004833438,0.004794585,0.00001735635,0.00004689666,0.0000694556,0.0002075504,0.9752281,0.01732173,0.0006610866,0.001105042,0.00002994764],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968261,0.0001893838,0.001157482,0.0001253223,0.00001327175,0.00001280406,0.0001513628,0.00003119942,0.001493096],"genre_scores_gemma":[0.9972808,0.000248863,0.00150832,0.00003932192,0.000006654173,0.00003018901,0.0002358647,0.00001839769,0.0006314947],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005398129,"threshold_uncertainty_score":0.01073343,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01118686758972845,"score_gpt":0.2706140534756688,"score_spread":0.2594271858859403,"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."}}