{"id":"W2062848760","doi":"10.3390/molecules20034780","title":"QM/MM Calculations with deMon2k","year":2015,"lang":"en","type":"review","venue":"Molecules","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional; Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; Grantová Agentura České Republiky; Western Canada Research Grid; Compute Canada","keywords":"Density functional theory; Biomolecule; Context (archaeology); Computer science; Molecular dynamics; Software; Code (set theory); Chemistry; Quantum; Computational science; Biological system; Nanotechnology; Computational chemistry; Physics; Materials science; Programming language; Quantum mechanics","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":[0.00119929,0.001836043,0.002539247,0.001211175,0.001369541,0.001116675,0.00373671,0.001617718,0.0304976],"category_scores_gemma":[0.00118003,0.0008309773,0.001699841,0.00220791,0.0004969751,0.00135072,0.002210473,0.002843851,0.01405396],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001151382,"about_ca_system_score_gemma":0.001763034,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002152228,"about_ca_topic_score_gemma":0.002161368,"domain_scores_codex":[0.9994206,0.0001878288,0.00004019374,0.00007360007,0.0002171084,0.00006074349],"domain_scores_gemma":[0.9996371,0.0001243584,0.00002324929,0.00007297253,0.0001146972,0.00002769693],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0002914045,0.000179014,0.0005530309,0.0185765,0.0007287021,0.0005540836,0.0003316267,0.1040817,0.01195826,0.2637529,0.2438741,0.3551186],"study_design_scores_gemma":[0.0002421175,0.0001499201,0.0004437901,0.0008320168,0.0001640885,0.0004927571,0.00009973119,0.1484343,0.01361374,0.04201857,0.7933503,0.0001586716],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.02270914,0.1466422,0.5924674,0.00369575,0.002868096,0.0009634898,0.02129736,0.01738811,0.1919685],"genre_scores_gemma":[0.1332968,0.1189615,0.6567491,0.002174515,0.0006405416,0.005169828,0.02996203,0.007156251,0.0458895],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.0304976,"threshold_uncertainty_score":0.1020247,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04228024138647748,"score_gpt":0.3343554613191377,"score_spread":0.2920752199326603,"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."}}