{"id":"https://openalex.org/W2316723628","doi":"https://doi.org/10.1021/acs.jctc.6b00060","title":"Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange","display_name":"Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange","publication_year":2016,"publication_date":"2016-04-08","ids":{"openalex":"https://openalex.org/W2316723628","doi":"https://doi.org/10.1021/acs.jctc.6b00060","mag":"2316723628","pmid":"https://pubmed.ncbi.nlm.nih.gov/27054658"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.6b00060","doi":"https://doi.org/10.1021/acs.jctc.6b00060","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6b00060","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","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 Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5100770685","display_name":"Trung Hai Nguyen","orcid":"https://orcid.org/0000-0003-1848-3963","observed_orcids":["https://orcid.org/0000-0003-1848-3963"]},"institutions":[{"id":"https://openalex.org/I180949307","display_name":"Illinois Institute of Technology","ror":"https://ror.org/037t3ry66","country_code":"US","type":"education","lineage":["https://openalex.org/I180949307"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Trung Hai Nguyen","raw_affiliation_strings":["Department\rof Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States","institution_ids":["https://openalex.org/I180949307"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087396555","display_name":"David D. L. Minh","orcid":"https://orcid.org/0000-0002-4802-2618","observed_orcids":["https://orcid.org/0000-0002-4802-2618"]},"institutions":[{"id":"https://openalex.org/I180949307","display_name":"Illinois Institute of Technology","ror":"https://ror.org/037t3ry66","country_code":"US","type":"education","lineage":["https://openalex.org/I180949307"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David D. L. Minh","raw_affiliation_strings":["Department\rof Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States","institution_ids":["https://openalex.org/I180949307"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5087396555"],"corresponding_institution_ids":["https://openalex.org/I180949307"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.5978,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.79526077,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"12","issue":"5","first_page":"2154","last_page":"2161"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.6532999873161316,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.6532999873161316,"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/T12056","display_name":"Markov Chains and Monte Carlo Methods","score":0.08110000193119049,"subfield":{"id":"https://openalex.org/subfields/2613","display_name":"Statistics and Probability"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.03660000115633011,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/free-energy-calculations","display_name":"free energy calculation","score":0.8939999938011169},{"id":"https://openalex.org/keywords/replica-exchange-molecular-dynamics","display_name":"replica exchange molecular dynamics","score":0.8289999961853027},{"id":"https://openalex.org/keywords/asymptotic-variance","display_name":"asymptotic variance","score":0.7300000190734863},{"id":"https://openalex.org/keywords/heat-capacity-estimation","display_name":"heat capacity estimation","score":0.7540000081062317},{"id":"https://openalex.org/keywords/autocorrelation-time","display_name":"autocorrelation time","score":0.8309999704360962},{"id":"https://openalex.org/keywords/mean-first-passage-time","display_name":"mean first passage time","score":0.7289999723434448},{"id":"https://openalex.org/keywords/relaxation-time","display_name":"relaxation time","score":0.6510000228881836}],"concepts":[{"id":"https://openalex.org/C2775937380","wikidata":"https://www.wikidata.org/wiki/Q1232589","display_name":"Replica","level":2,"score":0.8759232759475708},{"id":"https://openalex.org/C5297727","wikidata":"https://www.wikidata.org/wiki/Q786970","display_name":"Autocorrelation","level":2,"score":0.7274858355522156},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.6607290506362915},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5961335301399231},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4947664141654968},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.4822976589202881},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.47340378165245056},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42897307872772217},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3333830237388611},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.26493555307388306},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24714839458465576},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13234835863113403},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jctc.6b00060","doi":"https://doi.org/10.1021/acs.jctc.6b00060","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6b00060","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","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 Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:27054658","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27054658","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical theory and computation","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320313813","display_name":"Illinois Institute of Technology","ror":"https://ror.org/037t3ry66"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W185137928","https://openalex.org/W1542579814","https://openalex.org/W1608506719","https://openalex.org/W1625910593","https://openalex.org/W1964652029","https://openalex.org/W1970690135","https://openalex.org/W1977234725","https://openalex.org/W1988435301","https://openalex.org/W1995152253","https://openalex.org/W1996883443","https://openalex.org/W2002664623","https://openalex.org/W2005313434","https://openalex.org/W2007213164","https://openalex.org/W2008880003","https://openalex.org/W2011788545","https://openalex.org/W2013145865","https://openalex.org/W2024135587","https://openalex.org/W2024762727","https://openalex.org/W2025110766","https://openalex.org/W2032363535","https://openalex.org/W2034078233","https://openalex.org/W2038053444","https://openalex.org/W2040809566","https://openalex.org/W2049544757","https://openalex.org/W2050617474","https://openalex.org/W2055110283","https://openalex.org/W2061411013","https://openalex.org/W2061921767","https://openalex.org/W2067669378","https://openalex.org/W2069923524","https://openalex.org/W2074140794","https://openalex.org/W2078644085","https://openalex.org/W2085706156","https://openalex.org/W2088428147","https://openalex.org/W2091068412","https://openalex.org/W2093951575","https://openalex.org/W2111351068","https://openalex.org/W2114227821","https://openalex.org/W2117285383","https://openalex.org/W2124088880","https://openalex.org/W2129213941","https://openalex.org/W2131288855","https://openalex.org/W2138434873","https://openalex.org/W2140151763","https://openalex.org/W2156016724","https://openalex.org/W2158528359","https://openalex.org/W2301185282","https://openalex.org/W2313104616","https://openalex.org/W2314699747","https://openalex.org/W2328082688","https://openalex.org/W2329304054","https://openalex.org/W2471517265","https://openalex.org/W3100565380","https://openalex.org/W3101006260"],"related_works":["https://openalex.org/W3045786451","https://openalex.org/W2050617474","https://openalex.org/W4396803330","https://openalex.org/W2792061880","https://openalex.org/W3196672732","https://openalex.org/W2017659913","https://openalex.org/W2024762727","https://openalex.org/W2060122322","https://openalex.org/W1989557993","https://openalex.org/W2052180606"],"abstract_inverted_index":{"We":[0],"investigate":[1],"the":[2,5,15,27,35,55,72,80,86],"relationship":[3],"between":[4],"number":[6,24],"of":[7,17,25,34,50,89],"intermediate":[8],"thermodynamic":[9],"states":[10],"along":[11],"a":[12,22,32],"pathway":[13],"and":[14,82],"precision":[16],"free":[18,98],"energy":[19,99],"estimates.":[20],"With":[21],"sufficient":[23],"states,":[26],"asymptotic":[28],"variance":[29],"collapses":[30],"as":[31],"function":[33],"total":[36],"sample":[37],"size.":[38],"Our":[39],"analytical":[40],"result":[41],"is":[42,63,92],"corroborated":[43],"by":[44],"replica":[45],"exchange":[46,57],"molecular":[47],"dynamics":[48],"simulations":[49],"model":[51],"systems":[52],"in":[53,66],"which":[54],"neighbor":[56],"rate":[58],"exceeds":[59],"35%.":[60],"Precision":[61],"collapse":[62],"also":[64],"observed":[65],"heat":[67],"capacity":[68],"estimates":[69],"based":[70],"on":[71],"multistate":[73],"Bennett":[74],"acceptance":[75],"ratio.":[76],"In":[77],"contrast":[78],"to":[79,94,97],"relaxation":[81],"mean":[83],"first-passage":[84],"times,":[85],"autocorrelation":[87],"time":[88],"state":[90],"indices":[91],"found":[93],"be":[95],"relevant":[96],"convergence.":[100]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2016,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}