{"doi":"10.1002/jcc.540090706","title":"A simple method for calculating reliable atomic charges in large molecules","abstract":"<jats:title>Abstract</jats:title><jats:p>Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of effects from neighboring atom charges. Results obtained using the modified scheme for both model compounds as well as larger molecules of interest to biochemistry are compared to previous results and also to several levels of <jats:italic>ab initio</jats:italic> calculations. It is shown that a definite improvement is obtained and that the present method gives very good correlations with each calculational level. Comparisons are also made with other methods that use electronegativity theory. It is shown that the present scheme represents a definite improvement over alternate orbital electronegativity methods and is roughly comparable to a higher level scheme that utilizes atomic electronegativity values. A discussion comparing the latter method with the present one is included. Because of the small amount of calculational effort involved, the results indicate that the present method could be quite useful in providing reliable atomic charges for large molecular systems.</jats:p>","journal":"Journal of Computational Chemistry","year":1988,"id":42268,"datarank":0.8620864604814349,"base_score":2.4849066497880004,"endowment":2.4849066497880004,"self_citation_contribution":0.37273599746820013,"citation_network_contribution":0.4893504630132348,"self_endowment_contribution":0.37273599746820013,"citer_contribution":0.4893504630132348,"corpus_percentile":null,"corpus_rank":null,"citation_count":11,"citer_count":10,"citers_with_citation_signal":9,"citers_with_endowment":9,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":158579,"name":"John Mullay","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":2.4849066497880004,"endowment":2.4849066497880004,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":null,"pmcid":null,"openalex_id":"https://openalex.org/W2081968965","authors":[],"funders":[],"total_grants":0,"fwci":3.748,"citation_percentile":0.93928789,"influential_citations":0,"citation_trend":[{"year":2016,"count":1}],"oa_status":"closed","license":"http://onlinelibrary.wiley.com/termsAndConditions#vor","oa_locations":[{"url":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.540090706","host_type":"publisher"},{"url":"https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540090706","host_type":"publisher"},{"url":"https://doi.org/10.1002/jcc.540090706","host_type":"journal"}],"fields_of_study":["Computational Drug Discovery Methods","Crystallography and molecular interactions","Free Radicals and Antioxidants","Chemistry"],"mesh_terms":[],"keywords":["Electronegativity","Formal charge","Atomic charge","Simple (philosophy)","Atom (system on chip)","Chemistry","Scheme (mathematics)","Charge (physics)","Computational chemistry","Ab initio","Ab initio quantum chemistry methods","Molecular orbital","Statistical physics","Molecule","Atomic physics","Quantum mechanics","Physics","Computer science","Mathematics","Mathematical analysis"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-14T00:45:35.811858Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}