{"id":"W4210452139","doi":"10.3390/molecules27030799","title":"Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex","year":2022,"lang":"en","type":"article","venue":"Molecules","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"","keywords":"Biophysics; Plasma protein binding; Glycoprotein; Protein structure; Molecular dynamics; Lipid bilayer fusion; Conformational change; Receptor; Chemistry; Biology; Cell biology; Membrane; Biochemistry; Computational chemistry","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":[0.0009426977,0.0009321923,0.001759923,0.001123813,0.001237657,0.0008445671,0.001647914,0.001528522,0.003540726],"category_scores_gemma":[0.001145326,0.0004481075,0.001446217,0.001139014,0.0006186559,0.0005288447,0.0006763999,0.0009213449,0.0003322962],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001334389,"about_ca_system_score_gemma":0.001363346,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01681925,"about_ca_topic_score_gemma":0.01108784,"domain_scores_codex":[0.9996227,0.0001768919,0.00001107966,0.00003122891,0.00008012966,0.00007802594],"domain_scores_gemma":[0.999204,0.0004912002,0.00004661589,0.00004164661,0.000137419,0.00007911004],"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":[0.0002037145,0.0002477891,0.003273363,0.0002690248,0.0001628554,0.0004105856,0.00007864381,0.9701034,0.001885358,0.01675192,0.002683616,0.00392969],"study_design_scores_gemma":[0.00001503616,0.00001255174,0.0003409992,0.000003837194,0.000006468751,0.000008101159,0.00001870214,0.9973512,0.00007389607,0.00204674,0.0001183064,0.000004076407],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9326887,0.00172447,0.04624026,0.002144673,0.0001285421,0.0001212811,0.002403143,0.0006744644,0.0138745],"genre_scores_gemma":[0.9782446,0.000527146,0.01621259,0.0003183082,0.00006269135,0.000282062,0.002989615,0.0001420488,0.001220872],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01681925,"threshold_uncertainty_score":0.03344268,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03322108768061121,"score_gpt":0.3047857282698355,"score_spread":0.2715646405892243,"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."}}