{"id":"W2333290189","doi":"10.1021/ct200157x","title":"Overcoming the Barrier on Time Step Size in Multiscale Molecular Dynamics Simulation of Molecular Liquids","year":2011,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"ArboraNano","keywords":"Molecular dynamics; Extrapolation; Intermolecular force; Stability (learning theory); Computer science; Degrees of freedom (physics and chemistry); Statistical physics; Biological system; Chemistry; Physics; Computational chemistry; Molecule; Thermodynamics; Mathematics","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":[0.001015283,0.0003360192,0.0003754583,0.0002605402,0.0003722188,0.0004247346,0.0008624599,0.0006408597,0.0004899076],"category_scores_gemma":[0.002800711,0.0002435775,0.0004316743,0.0002308388,0.0006376058,0.0009511626,0.001120243,0.0008582682,0.0001365501],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003190995,"about_ca_system_score_gemma":0.0007730069,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001226713,"about_ca_topic_score_gemma":0.001192357,"domain_scores_codex":[0.9996719,0.0001122484,0.00001796736,0.00002585197,0.0001335564,0.00003840707],"domain_scores_gemma":[0.9991798,0.0004365028,0.00008281389,0.0001442285,0.0000995232,0.00005711115],"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":[0.0003046392,0.0001911725,0.003058282,0.0001648664,0.00007525392,0.0002571299,0.0004192752,0.7457095,0.09057448,0.09394845,0.0004621324,0.06483468],"study_design_scores_gemma":[0.00001430114,0.00003450668,0.0001100417,0.000003223868,0.00000386713,0.00001303978,0.000006176791,0.9909369,0.005844214,0.002639925,0.0003849027,0.000008986989],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.2284304,0.0003903258,0.7679313,0.0003910326,0.00006505964,0.00005597874,0.00003346854,0.0005213725,0.002180947],"genre_scores_gemma":[0.7352139,0.0002588046,0.2636358,0.00005870642,0.00002708149,0.0001191921,0.00003295086,0.000160112,0.0004933276],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.001226713,"threshold_uncertainty_score":0.005369365,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004823715766100025,"score_gpt":0.2384226478370086,"score_spread":0.2335989320709085,"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."}}