{"id":"W3197637208","doi":"10.1101/2021.08.31.458381","title":"Free energy and stacking of eumelanin nanoaggregates","year":2021,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"melanin and skin pigmentation","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; National Research Council Canada; Western University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Compute Canada","keywords":"Stacking; Nanoscopic scale; Molecular dynamics; Chemical physics; Chemistry; Hydrogen bond; Supramolecular chemistry; Density functional theory; Materials science; Crystallography; Computational chemistry; Nanotechnology; Molecule; Organic chemistry; Crystal structure","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":[0.0001779888,0.0002969421,0.0004217039,0.0004348522,0.0006624695,0.0005504206,0.0004443289,0.0004642221,0.002444403],"category_scores_gemma":[0.0004249328,0.0002577881,0.0003718992,0.0002702544,0.0004656994,0.0005477525,0.0003613876,0.0004414993,0.0001801597],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008048617,"about_ca_system_score_gemma":0.0004997625,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003782096,"about_ca_topic_score_gemma":0.002642075,"domain_scores_codex":[0.9999136,0.00000989916,0.000004113508,0.00001564195,0.00002899976,0.00002771294],"domain_scores_gemma":[0.9998376,0.0000618256,0.00002800226,0.0000112317,0.00003071598,0.00003052247],"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":[0.0004956124,0.0005211971,0.01218193,0.0004028776,0.0002438498,0.001105948,0.0003930744,0.7541656,0.2048127,0.01356949,0.001689271,0.01041842],"study_design_scores_gemma":[0.00003240112,0.0001924617,0.003349853,0.0000172569,0.0000273095,0.00003872304,0.00009845058,0.9782307,0.01634024,0.001248823,0.0004002705,0.00002358615],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9962856,0.0001663196,0.001835916,0.0001289734,0.00002043302,0.000007381636,0.0001109844,0.00004181523,0.001402554],"genre_scores_gemma":[0.9985157,0.00008740992,0.0007800962,0.00002746701,0.000004304174,0.00001867376,0.0001884661,0.00001352858,0.0003643289],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003782096,"threshold_uncertainty_score":0.0081774,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008215252366007057,"score_gpt":0.2081924255964853,"score_spread":0.1999771732304782,"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."}}