{"id":"W4206164580","doi":"10.1039/d1cp04626h","title":"The molecular origin of the electrostatic gating of single-molecule field-effect biosensors investigated by molecular dynamics simulations","year":2021,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institute for Research in Immunology and Cancer; Université de Montréal; Cegep de Saint Jerome","funders":"Fonds de recherche du Québec – Nature et technologies; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Biomolecule; Carbon nanotube; Molecular dynamics; Chemical physics; Chemistry; Conductance; Molecule; DNA; Electrostatics; Biosensor; Nanotube; Kinetics; Nanotechnology; Biophysics; Materials science; Computational chemistry; Physics; Physical chemistry; 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":[0.0002710163,0.0004774946,0.0005398515,0.0004064562,0.0004529093,0.0005309304,0.0005231083,0.0008206071,0.001071319],"category_scores_gemma":[0.0009386945,0.0002625135,0.0004590113,0.0002822358,0.0007197963,0.0006395652,0.0002720322,0.0006678553,0.0001207046],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006523945,"about_ca_system_score_gemma":0.000930149,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006509285,"about_ca_topic_score_gemma":0.002545116,"domain_scores_codex":[0.9999044,0.00002277304,0.000004523061,0.00001421895,0.00002542783,0.00002864456],"domain_scores_gemma":[0.9997441,0.0001244453,0.00002509606,0.00002477517,0.00004233864,0.00003925357],"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":[0.0001173443,0.00009366809,0.001991104,0.00006038814,0.00004617728,0.0001586434,0.0001030985,0.9586012,0.02928183,0.007081252,0.0001727411,0.002292499],"study_design_scores_gemma":[0.00001622663,0.00001155938,0.0004625801,0.000003946676,0.000004326753,0.000006031798,0.000007405044,0.9958447,0.002673016,0.0008245785,0.000139888,0.000005741175],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9685939,0.0001615282,0.02734832,0.0002191775,0.00002748109,0.00004415841,0.0001733538,0.0001142428,0.003317847],"genre_scores_gemma":[0.9934416,0.0001713376,0.005459216,0.00003411133,0.000007314332,0.00008846795,0.0001867053,0.00004107618,0.0005701357],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006509285,"threshold_uncertainty_score":0.01294279,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003492475946760333,"score_gpt":0.2051523041436547,"score_spread":0.2016598281968943,"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."}}