{"id":"https://openalex.org/W2096264060","doi":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","title":"Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes","display_name":"Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes","publication_year":1997,"publication_date":"1997-05-01","ids":{"openalex":"https://openalex.org/W2096264060","doi":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","mag":"2096264060"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5068365756","display_name":"Randall J. Radmer","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Randall J. Radmer","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94143-0446"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94143-0446","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5112793169","display_name":"Peter A. Kollman","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter A. Kollman","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94143-0446"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94143-0446","institution_ids":["https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.2947,"has_fulltext":false,"cited_by_count":106,"citation_normalized_percentile":{"value":0.97446797,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"18","issue":"7","first_page":"902","last_page":"919"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9782000184059143,"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/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9782000184059143,"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/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.9750000238418579,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9621999859809875,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.6073099970817566},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41586506366729736},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.37921562790870667},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3771445155143738},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.29070591926574707},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.20320090651512146},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.15811654925346375}],"concepts":[{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.6073099970817566},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41586506366729736},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.37921562790870667},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3771445155143738},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.29070591926574707},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.20320090651512146},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15811654925346375}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<902::aid-jcc4>3.0.co;2-v","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8600000143051147}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W149567199","https://openalex.org/W1625910593","https://openalex.org/W1970747580","https://openalex.org/W1976499671","https://openalex.org/W1978193721","https://openalex.org/W1993177346","https://openalex.org/W1996408020","https://openalex.org/W2003539791","https://openalex.org/W2014089379","https://openalex.org/W2023644099","https://openalex.org/W2035266068","https://openalex.org/W2041902442","https://openalex.org/W2043429268","https://openalex.org/W2047640646","https://openalex.org/W2049088815","https://openalex.org/W2062271188","https://openalex.org/W2075468840","https://openalex.org/W2077090702","https://openalex.org/W2081789234","https://openalex.org/W2092956715","https://openalex.org/W2102697248","https://openalex.org/W2103636724","https://openalex.org/W2112154906","https://openalex.org/W2128122374","https://openalex.org/W2140151763","https://openalex.org/W2155524113","https://openalex.org/W2155554859","https://openalex.org/W2161284655","https://openalex.org/W2593601753","https://openalex.org/W2618338767","https://openalex.org/W4234347480","https://openalex.org/W4252192031","https://openalex.org/W4299790875"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2382290278","https://openalex.org/W2350741829","https://openalex.org/W2130043461","https://openalex.org/W2530322880","https://openalex.org/W1596801655"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}