{"id":"https://openalex.org/W2061229568","doi":"https://doi.org/10.1021/ja00046a032","title":"The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters","display_name":"The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters","publication_year":1992,"publication_date":"1992-09-01","ids":{"openalex":"https://openalex.org/W2061229568","doi":"https://doi.org/10.1021/ja00046a032","mag":"2061229568"},"language":"en","primary_location":{"id":"doi:10.1021/ja00046a032","doi":"https://doi.org/10.1021/ja00046a032","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja00046a032","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008652841","display_name":"Thomas A. Halgren","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Thomas A. Halgren","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5008652841"],"corresponding_institution_ids":[],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":5.2505,"has_fulltext":false,"cited_by_count":779,"citation_normalized_percentile":{"value":0.96861904,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"114","issue":"20","first_page":"7827","last_page":"7843"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8701000213623047,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8701000213623047,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.10329999774694443,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.007799999788403511,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-forces","display_name":"van der Waals interactions","score":0.9990000128746033},{"id":"https://openalex.org/keywords/molecular-mechanics-force-field","display_name":"molecular mechanics force field","score":0.9909999966621399},{"id":"https://openalex.org/keywords/potential-energy-function","display_name":"potential energy function","score":0.5979999899864197},{"id":"https://openalex.org/keywords/combination-rules","display_name":"combination rules","score":0.9169999957084656},{"id":"https://openalex.org/keywords/van-der-waals-parameters","display_name":"van der Waals parameters","score":0.871999979019165},{"id":"https://openalex.org/keywords/intermolecular-potential","display_name":"intermolecular potential","score":0.46299999952316284},{"id":"https://openalex.org/keywords/force-field-parameterization","display_name":"force field parameterization","score":0.7170000076293945}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7106028199195862},{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.631017804145813},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5821305513381958},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4829068183898926},{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.4789598286151886},{"id":"https://openalex.org/C2778407487","wikidata":"https://www.wikidata.org/wiki/Q14565201","display_name":"Altmetrics","level":2,"score":0.410759299993515},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.35070645809173584},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3496019244194031},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.25891295075416565},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.21186062693595886},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1951092779636383},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ja00046a032","doi":"https://doi.org/10.1021/ja00046a032","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja00046a032","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2785194251","https://openalex.org/W3003013518","https://openalex.org/W3093757900","https://openalex.org/W1977817555","https://openalex.org/W4254429866","https://openalex.org/W2506126467","https://openalex.org/W2147416487","https://openalex.org/W790046617","https://openalex.org/W2271358889","https://openalex.org/W4322009091"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":24},{"year":2025,"cited_by_count":30},{"year":2024,"cited_by_count":32},{"year":2023,"cited_by_count":32},{"year":2022,"cited_by_count":25},{"year":2021,"cited_by_count":29},{"year":2020,"cited_by_count":23},{"year":2019,"cited_by_count":20},{"year":2018,"cited_by_count":42},{"year":2017,"cited_by_count":65},{"year":2016,"cited_by_count":29},{"year":2015,"cited_by_count":15},{"year":2014,"cited_by_count":22},{"year":2013,"cited_by_count":31},{"year":2012,"cited_by_count":31}],"updated_date":"2026-11-13T13:42:25.865203","created_date":"2016-06-24T00:00:00"}
