{"id":"W2078028336","doi":"10.1016/j.jsb.2006.10.019","title":"Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations","year":2006,"lang":"en","type":"article","venue":"Journal of Structural Biology","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":50,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"National Institutes of Health; Fonds Québécois de la Recherche sur la Nature et les Technologies; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; National Science Foundation","keywords":"Molecular dynamics; Chemical physics; Polarization (electrochemistry); Biological system; Metalloprotein; Chemistry; Relaxation (psychology); Metal; Nanotechnology; Computational chemistry; Materials science; Biology; Physical chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004776191,0.0006635984,0.0009251807,0.0005358883,0.00111071,0.00100512,0.001715069,0.001714478,0.002809478],"category_scores_gemma":[0.001477434,0.0005780796,0.0005308254,0.0008101835,0.0007473347,0.0009770073,0.0006155707,0.001036647,0.0002775487],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001973403,"about_ca_system_score_gemma":0.001411267,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01376729,"about_ca_topic_score_gemma":0.01033007,"domain_scores_codex":[0.9998646,0.000040426,0.000004906999,0.0000194993,0.00003285993,0.00003773166],"domain_scores_gemma":[0.9995192,0.0002300213,0.00003456526,0.00004221314,0.00007831747,0.00009575719],"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":[0.00009523162,0.00008230567,0.001094342,0.00003462577,0.00002335622,0.0001188024,0.00004713084,0.9856414,0.004053077,0.007142744,0.0002872942,0.00137975],"study_design_scores_gemma":[0.00002004508,0.00000940706,0.00007957159,0.0000019275,0.00000370954,0.000004889817,0.00001190222,0.9983628,0.0004913572,0.000892208,0.0001186306,0.000003454675],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9360212,0.0003283062,0.05500331,0.0007204158,0.00007292895,0.00009034997,0.0003116071,0.0002442056,0.007207712],"genre_scores_gemma":[0.9778751,0.0002353438,0.01982538,0.00009891469,0.00002518624,0.0001212371,0.0002266982,0.0001070641,0.00148511],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01376729,"threshold_uncertainty_score":0.02737433,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007106403996573338,"score_gpt":0.2563041631232926,"score_spread":0.2491977591267193,"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."}}