{"id":"W2437202027","doi":"10.1007/978-1-62703-017-5_6","title":"Classical Molecular Dynamics in a Nutshell","year":2012,"lang":"en","type":"review","venue":"Methods in molecular biology","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Molecular dynamics; Computer science; Dynamics (music); Software; Constant (computer programming); Boundary (topology); Statistical physics; Computational science; Physics; Mathematics; Computational chemistry; Chemistry; 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":[0.0008176371,0.001241144,0.00198924,0.001416913,0.0005962822,0.001757123,0.002761122,0.002346886,0.0043076],"category_scores_gemma":[0.001498506,0.0006373057,0.0008452655,0.001739883,0.002413925,0.003233144,0.001776107,0.003256106,0.006527133],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001296772,"about_ca_system_score_gemma":0.001462998,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001296992,"about_ca_topic_score_gemma":0.0008390373,"domain_scores_codex":[0.9994069,0.00009902731,0.0000448864,0.0001025356,0.000319515,0.00002700482],"domain_scores_gemma":[0.9995847,0.0001634522,0.00003271951,0.00007125745,0.0001210109,0.0000267401],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00003290965,0.00006208692,0.0002086761,0.003793132,0.0001099882,0.00009743705,0.0001537346,0.01348764,0.002623224,0.5001277,0.03238025,0.4469233],"study_design_scores_gemma":[0.00001239898,0.00002730785,0.0001109097,0.0008598861,0.00002196006,0.000323809,0.00002709395,0.006635597,0.001475924,0.121085,0.8693803,0.00003986649],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.001497835,0.6383079,0.2891069,0.005033466,0.003301657,0.0001187467,0.0003443831,0.001296136,0.06099296],"genre_scores_gemma":[0.01966973,0.8078287,0.1320252,0.002947244,0.002264431,0.0003435513,0.0005098955,0.000437019,0.03397421],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.0043076,"threshold_uncertainty_score":0.01441038,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02723446936357481,"score_gpt":0.4135564547933766,"score_spread":0.3863219854298018,"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."}}