{"id":"W2025165887","doi":"10.1063/1.4848716","title":"Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; Extrapolation; Molecular dynamics; Chemistry; Solvation shell; Implicit solvation; Classical mechanics; Computational chemistry; Statistical physics; Physics; Molecule; Mathematics; Mathematical analysis","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":[0.0003232537,0.0002604034,0.0004093325,0.0001535243,0.0001738287,0.0002344352,0.0006629735,0.0003071665,0.0009186968],"category_scores_gemma":[0.0006348366,0.0001232377,0.0003867873,0.0001637792,0.0002758768,0.0004331182,0.0004113051,0.0004784888,0.0002107096],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000286654,"about_ca_system_score_gemma":0.0005266367,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001653241,"about_ca_topic_score_gemma":0.001594456,"domain_scores_codex":[0.999892,0.00002800849,0.000003859287,0.00001482133,0.00004936181,0.00001204709],"domain_scores_gemma":[0.9998517,0.00004085708,0.00001995002,0.00003044046,0.00003710022,0.00002004327],"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":[0.0001158298,0.00007216203,0.001197914,0.00006641192,0.00003051759,0.0001296235,0.000106356,0.9000655,0.0229835,0.03257647,0.0006513076,0.04200444],"study_design_scores_gemma":[0.000004840413,0.0000137596,0.00005603351,0.000001516827,0.000001575778,0.000005499142,0.000001819021,0.9977915,0.001020697,0.000718897,0.0003814452,0.00000245302],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1337859,0.0003126727,0.8615528,0.0001987627,0.00007536593,0.00004690229,0.00004638942,0.0004569543,0.003524189],"genre_scores_gemma":[0.6489198,0.0002505672,0.3484048,0.00006548854,0.00003435033,0.0001783155,0.0001081995,0.0001430295,0.00189543],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001653241,"threshold_uncertainty_score":0.003287256,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003329439310306729,"score_gpt":0.2007008370833305,"score_spread":0.1973713977730237,"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."}}