{"id":"W3038118267","doi":"10.1016/j.csbj.2020.06.025","title":"Energy flow and intersubunit signalling in GSAM: A non-equilibrium molecular dynamics study","year":2020,"lang":"en","type":"article","venue":"Computational and Structural Biotechnology Journal","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba; Canadian Mennonite University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Allosteric regulation; Molecular dynamics; Chemistry; Active site; Cooperativity; Energy landscape; Chemical physics; Stereochemistry; Biophysics; Enzyme; Computational chemistry; Biochemistry; 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":[0.0002060066,0.0002911629,0.0004125705,0.0003336091,0.0005301198,0.0005446118,0.0006398378,0.0005653684,0.001161376],"category_scores_gemma":[0.0006821245,0.0002187817,0.0004021034,0.0003107367,0.0007147878,0.0008096587,0.0003804642,0.0005315454,0.00008768526],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008337685,"about_ca_system_score_gemma":0.0006550867,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006957784,"about_ca_topic_score_gemma":0.002930118,"domain_scores_codex":[0.9999228,0.00001128501,0.000002845663,0.00001709566,0.00001899126,0.00002709408],"domain_scores_gemma":[0.999832,0.00006742927,0.00002314934,0.00001524598,0.00002411309,0.00003802273],"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":[0.0002369995,0.000260409,0.006008441,0.00007943791,0.00007409527,0.0004467854,0.0002497772,0.9148849,0.06126713,0.01208973,0.0001868548,0.004215439],"study_design_scores_gemma":[0.00002004076,0.00005287883,0.001154363,0.000003276926,0.000005350416,0.0000170411,0.00003037555,0.9951956,0.00259452,0.0007591614,0.0001583489,0.000009119522],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9955647,0.000102607,0.003267258,0.00007489659,0.000005545621,0.000008369062,0.00003692801,0.00002425663,0.0009153828],"genre_scores_gemma":[0.9978738,0.00009727139,0.001647055,0.00001551914,0.000002174299,0.00001386999,0.00006515793,0.00001304235,0.0002721381],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006957784,"threshold_uncertainty_score":0.01383454,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005080723712565689,"score_gpt":0.2175532072882717,"score_spread":0.212472483575706,"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."}}