{"id":"https://openalex.org/W2013866361","doi":"https://doi.org/10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","title":"Method for free\u2010energy calculations using iterative techniques","display_name":"Method for free\u2010energy calculations using iterative techniques","publication_year":1996,"publication_date":"1996-07-30","ids":{"openalex":"https://openalex.org/W2013866361","doi":"https://doi.org/10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","mag":"2013866361"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%2819960730%2917%3A10%3C1269%3A%3AAID-JCC7%3E3.0.CO%3B2-M","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":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%2819960730%2917%3A10%3C1269%3A%3AAID-JCC7%3E3.0.CO%3B2-M","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055902681","display_name":"S. Madan Kumar","orcid":"https://orcid.org/0000-0002-7944-1081"},"institutions":[{"id":"https://openalex.org/I4210152047","display_name":"PDL BioPharma (United States)","ror":"https://ror.org/03ya6pd97","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152047"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Shankar Kumar","raw_affiliation_strings":["Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043"],"affiliations":[{"raw_affiliation_string":"Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043","institution_ids":["https://openalex.org/I4210152047"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044691878","display_name":"Philip W. Payne","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152047","display_name":"PDL BioPharma (United States)","ror":"https://ror.org/03ya6pd97","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152047"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Philip W. Payne","raw_affiliation_strings":["Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043"],"affiliations":[{"raw_affiliation_string":"Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043","institution_ids":["https://openalex.org/I4210152047"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019296875","display_name":"Maximiliano V\u00e1squez","orcid":"https://orcid.org/0000-0002-8838-2298"},"institutions":[{"id":"https://openalex.org/I4210152047","display_name":"PDL BioPharma (United States)","ror":"https://ror.org/03ya6pd97","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152047"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Maximiliano V\u00e1squez","raw_affiliation_strings":["Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043"],"affiliations":[{"raw_affiliation_string":"Protein Design Labs, 2375 Garcia Avenue, Mountain View, California 94043","institution_ids":["https://openalex.org/I4210152047"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5055902681"],"corresponding_institution_ids":["https://openalex.org/I4210152047"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":8.826,"has_fulltext":false,"cited_by_count":121,"citation_normalized_percentile":{"value":0.98123249,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"17","issue":"10","first_page":"1269","last_page":"1275"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9991999864578247,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9987999796867371,"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"}},{"id":"https://openalex.org/T10923","display_name":"Force Microscopy Techniques and Applications","score":0.9940000176429749,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ramachandran-plot","display_name":"Ramachandran plot","score":0.8009895086288452},{"id":"https://openalex.org/keywords/histogram","display_name":"Histogram","score":0.6954778432846069},{"id":"https://openalex.org/keywords/extension","display_name":"Extension (predicate logic)","score":0.5252004265785217},{"id":"https://openalex.org/keywords/iterative-method","display_name":"Iterative method","score":0.5153407454490662},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4840761721134186},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.47722771763801575},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3888136148452759},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.35049670934677124},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3006148338317871},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1772179901599884},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.14254164695739746},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.11286526918411255},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.06163099408149719}],"concepts":[{"id":"https://openalex.org/C14301744","wikidata":"https://www.wikidata.org/wiki/Q579211","display_name":"Ramachandran plot","level":3,"score":0.8009895086288452},{"id":"https://openalex.org/C53533937","wikidata":"https://www.wikidata.org/wiki/Q185020","display_name":"Histogram","level":3,"score":0.6954778432846069},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.5252004265785217},{"id":"https://openalex.org/C159694833","wikidata":"https://www.wikidata.org/wiki/Q2321565","display_name":"Iterative method","level":2,"score":0.5153407454490662},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4840761721134186},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47722771763801575},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3888136148452759},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.35049670934677124},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3006148338317871},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1772179901599884},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.14254164695739746},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.11286526918411255},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.06163099408149719},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%2819960730%2917%3A10%3C1269%3A%3AAID-JCC7%3E3.0.CO%3B2-M","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":{"id":"doi:10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960730)17:10<1269::aid-jcc7>3.0.co;2-m","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%2819960730%2917%3A10%3C1269%3A%3AAID-JCC7%3E3.0.CO%3B2-M","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"},"sustainable_development_goals":[{"score":0.8999999761581421,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2013866361.pdf"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2111979569","https://openalex.org/W2047962024","https://openalex.org/W2169379013","https://openalex.org/W4317935117","https://openalex.org/W5642939","https://openalex.org/W2159734136","https://openalex.org/W2027167947","https://openalex.org/W2381878345","https://openalex.org/W2614987141","https://openalex.org/W1597119711"],"abstract_inverted_index":{"We":[0,45],"present":[1],"here":[2],"a":[3],"new":[4],"iterative":[5],"technique":[6,49],"for":[7,61,64],"reliable":[8],"estimation":[9],"of":[10,16,29],"multidimensional":[11],"free":[12],"energy":[13],"and":[14,55,70],"potential":[15],"mean":[17],"force":[18,72],"(PMF)":[19],"values":[20,60],"by":[21,50,56,76],"computer":[22],"simulation.":[23],"This":[24],"method":[25,34],"is":[26],"an":[27],"extension":[28],"the":[30,48,58,68],"weighted":[31],"histogram":[32],"analysis":[33],"[S.":[35],"Kumar":[36],"et":[37],"al.,":[38],"J.":[39],"Comput.":[40],"Chem.,":[41],"13,":[42],"1011,":[43],"(1992)].":[44],"have":[46],"tested":[47],"generating":[51],"free-energy-based":[52],"Ramachandran":[53],"plots":[54],"computing":[57],"PMF":[59],"end-to-end":[62],"distances":[63],"several":[65],"polypeptides":[66],"using":[67],"ECEPP/2":[69],"AMBER":[71],"fields.":[73],"\u00a9":[74],"1996":[75],"John":[77],"Wiley":[78],"&":[79],"Sons,":[80],"Inc.":[81]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}