{"id":"W4406237537","doi":"10.26434/chemrxiv-2025-ttjb3","title":"Nonbonded force field parameters derived from Atom-In-Molecules methods reproduce interactions in proteins from first--principles","year":2025,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"van der Waals force; Force field (fiction); Chemistry; Molecular dynamics; Chemical physics; Molecule; Computational chemistry; Non-covalent interactions; Electrostatics; Physics; Quantum mechanics; Physical chemistry","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":[0.001014341,0.001638405,0.001603149,0.001021577,0.001070367,0.000799007,0.003242019,0.001995483,0.004626469],"category_scores_gemma":[0.002118894,0.0004865651,0.0008245673,0.00121017,0.0004898891,0.001212763,0.0007181383,0.002434452,0.002302568],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008942019,"about_ca_system_score_gemma":0.001601524,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003875326,"about_ca_topic_score_gemma":0.004865505,"domain_scores_codex":[0.9994511,0.0001575942,0.00002323329,0.00003372495,0.0002859366,0.0000484148],"domain_scores_gemma":[0.999064,0.000370992,0.00008220661,0.0002170968,0.0002218214,0.00004387674],"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":[0.0001321907,0.0002639577,0.001555903,0.0005612784,0.0001734418,0.0002801323,0.0001476491,0.8596844,0.01756341,0.06318279,0.00313969,0.05331514],"study_design_scores_gemma":[0.00004304237,0.00005203535,0.0004302253,0.00003426777,0.00001490868,0.00004503143,0.00002420665,0.9846131,0.002926497,0.007855924,0.003933744,0.00002703936],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1251316,0.002174001,0.8496292,0.0002942436,0.0002792543,0.0005184362,0.002368924,0.001660933,0.01794341],"genre_scores_gemma":[0.4730693,0.002528029,0.508656,0.0002176353,0.00009774983,0.00264756,0.004185201,0.001712225,0.00688644],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004626469,"threshold_uncertainty_score":0.01547712,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0404209124321621,"score_gpt":0.3330912707482864,"score_spread":0.2926703583161243,"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."}}