{"id":"W2335032098","doi":"10.1021/acs.jctc.5b00524","title":"Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins","year":2015,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"National Institute of General Medical Sciences; Natural Sciences and Engineering Research Council of Canada; Karlsruhe House of Young Scientists; Alberta Innovates - Health Solutions; National Science Foundation","keywords":"Polarizability; Partial charge; Delocalized electron; Electronic structure; Density functional theory; Electrostatics; Force field (fiction); Chemistry; Quantum; Ion; Intrinsically disordered proteins; Chemical physics; Computational chemistry; Physics; Charge (physics); Quantum mechanics; Molecule","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":[0.0006822594,0.0006484474,0.0008645765,0.0003968725,0.001612597,0.0006609185,0.00154059,0.001079039,0.002904664],"category_scores_gemma":[0.00155998,0.0003864189,0.0006776549,0.0003664771,0.001609787,0.001239323,0.001340594,0.001345153,0.0003245831],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001258786,"about_ca_system_score_gemma":0.001153747,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01001865,"about_ca_topic_score_gemma":0.004778071,"domain_scores_codex":[0.9995854,0.00008202322,0.00002120525,0.00006639453,0.0001325539,0.0001123715],"domain_scores_gemma":[0.999252,0.0004347073,0.00006776484,0.00005458103,0.0001089207,0.00008198827],"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":[0.0004941726,0.0005657119,0.009477577,0.0006241871,0.0001533091,0.001502625,0.001131913,0.8299649,0.08165768,0.05949611,0.002036105,0.01289571],"study_design_scores_gemma":[0.0001631316,0.0003443249,0.002675002,0.00004216132,0.00004250829,0.0001378429,0.0002396226,0.9672551,0.0161346,0.01000069,0.002872061,0.00009282973],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9740001,0.001514158,0.01838901,0.0006750185,0.00009734445,0.00006217095,0.0002393168,0.0001956972,0.004827237],"genre_scores_gemma":[0.9895536,0.0008441724,0.008203592,0.0001668863,0.00001909666,0.00007489299,0.0001936629,0.00009851316,0.0008455922],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01001865,"threshold_uncertainty_score":0.01992065,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005439181782413024,"score_gpt":0.2428462178297081,"score_spread":0.2374070360472951,"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."}}