{"id":"W1972458893","doi":"10.1063/1.2194535","title":"The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy","year":2006,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":127,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ministry of Education and Child Care","funders":"Nanjing University","keywords":"Molecular mechanics; Molecular dynamics; Scaling; Ab initio; Quantum; Conjugate; Energy (signal processing); Linear scale; Chemistry; Physics; Statistical physics; Computational chemistry; Molecular physics; Quantum mechanics; Mathematics; Geometry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002165265,0.0001677975,0.0002951655,0.00001160432,0.0001036703,0.00001499346,0.0002053942,0.00003124252,0.0000014314],"category_scores_gemma":[0.00001827016,0.00009651864,0.0001970388,0.0001539057,0.00007987166,0.0001053634,0.00003690522,0.0001695624,1.941184e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004506573,"about_ca_system_score_gemma":0.00004532894,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004559924,"about_ca_topic_score_gemma":3.730731e-7,"domain_scores_codex":[0.998888,0.00007877824,0.000396794,0.0001055262,0.0003495523,0.0001813536],"domain_scores_gemma":[0.9981707,0.0003195767,0.0007444795,0.000186104,0.0005464923,0.00003261645],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001673479,0.00007235613,0.000002376518,0.000007666292,0.000178722,2.424637e-7,0.00002295528,0.02001583,0.8317541,0.1458858,0.00008525174,0.001807359],"study_design_scores_gemma":[0.0004471602,0.00003076482,4.724154e-7,0.00001507487,0.0001056182,7.621746e-7,0.00001307205,0.002685945,0.6016936,0.3946081,0.0003264169,0.00007294308],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1060629,0.0001637038,0.8927395,0.0002404277,0.00002980469,0.0001891616,0.00001167591,0.000006287816,0.000556551],"genre_scores_gemma":[0.9864302,0.000003232188,0.01308693,0.0000329568,0.0003421821,0.00002604105,0.00001809499,0.00002881041,0.00003156978],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8803672,"threshold_uncertainty_score":0.3935916,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005509479930466845,"score_gpt":0.2482903903145742,"score_spread":0.2427809103841074,"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."}}