{"id":"https://openalex.org/W1989984671","doi":"https://doi.org/10.1021/ci034038h","title":"Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom","display_name":"Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom","publication_year":2003,"publication_date":"2003-09-16","ids":{"openalex":"https://openalex.org/W1989984671","doi":"https://doi.org/10.1021/ci034038h","mag":"1989984671","pmid":"https://pubmed.ncbi.nlm.nih.gov/14632428"},"language":"en","primary_location":{"id":"doi:10.1021/ci034038h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034038h","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Information and Computer Sciences","raw_type":"journal-article"},"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/A5055210865","display_name":"Scott A. McMillan","orcid":null},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott A. McMillan","raw_affiliation_strings":["Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]},{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085774779","display_name":"Ned C. Haubein","orcid":null},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ned C. Haubein","raw_affiliation_strings":["Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]},{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019016673","display_name":"Randall Q. Snurr","orcid":"https://orcid.org/0000-0003-2925-9246"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Randall Q. Snurr","raw_affiliation_strings":["Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]},{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054861635","display_name":"Linda J. Broadbelt","orcid":"https://orcid.org/0000-0003-4253-592X"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Linda J. Broadbelt","raw_affiliation_strings":["Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]},{"raw_affiliation_string":"Department of Chemical Engineering, 2145 Sheridan Road, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055210865"],"corresponding_institution_ids":["https://openalex.org/I111979921"],"apc_list":null,"apc_paid":null,"fwci":0.7551,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.68669528,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"43","issue":"6","first_page":"1820","last_page":"1828"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9961000084877014,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9944000244140625,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.7074307203292847},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.6738625168800354},{"id":"https://openalex.org/keywords/degrees-of-freedom","display_name":"Degrees of freedom (physics and chemistry)","score":0.6557475328445435},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.6541190147399902},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.6122720837593079},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5896381139755249},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5689793229103088},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.528278648853302},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.46592921018600464},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44806987047195435},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.42454177141189575},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4136591851711273},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3666526675224304},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2556890845298767},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.15577426552772522},{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.14702564477920532},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.14002028107643127},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11710885167121887}],"concepts":[{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.7074307203292847},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6738625168800354},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.6557475328445435},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.6541190147399902},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.6122720837593079},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5896381139755249},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5689793229103088},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.528278648853302},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46592921018600464},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44806987047195435},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.42454177141189575},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4136591851711273},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3666526675224304},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2556890845298767},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.15577426552772522},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.14702564477920532},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.14002028107643127},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11710885167121887},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034038h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034038h","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:14632428","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14632428","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,"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 information and computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7200000286102295,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320309475","display_name":"Northwestern University","ror":"https://ror.org/000e0be47"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W629722070","https://openalex.org/W1650490230","https://openalex.org/W1965759299","https://openalex.org/W1978566981","https://openalex.org/W1984370413","https://openalex.org/W1989608419","https://openalex.org/W1993007154","https://openalex.org/W2005097199","https://openalex.org/W2024060531","https://openalex.org/W2024552425","https://openalex.org/W2034953653","https://openalex.org/W2043995052","https://openalex.org/W2055416737","https://openalex.org/W2071527014","https://openalex.org/W2080639360","https://openalex.org/W2093381148","https://openalex.org/W2104940206","https://openalex.org/W2128172847","https://openalex.org/W2134729831","https://openalex.org/W2138895461","https://openalex.org/W2140319432","https://openalex.org/W2146833141","https://openalex.org/W2161239029","https://openalex.org/W2162166182","https://openalex.org/W2952971819","https://openalex.org/W4392750738"],"related_works":["https://openalex.org/W2084558090","https://openalex.org/W2072546614","https://openalex.org/W2094106209","https://openalex.org/W2037641729","https://openalex.org/W1985826608","https://openalex.org/W2051687981","https://openalex.org/W2092329732","https://openalex.org/W2089472288","https://openalex.org/W2953330979","https://openalex.org/W2068894251"],"abstract_inverted_index":{"Moderate":[0],"to":[1,12,28,42,64,90,123,129],"large":[2,102],"size":[3],"molecules":[4,71,81,119],"in":[5,75,111],"solution":[6],"have":[7],"complex":[8],"energy":[9,68],"surfaces":[10],"due":[11],"intramolecular":[13],"(conformational)":[14],"and":[15,100,116,135],"intermolecular":[16],"(many-body)":[17],"interactions.":[18],"The":[19,54,88,107],"first":[20],"principles":[21],"Monte":[22,50],"Carlo":[23,51],"(FPMC)":[24],"method,":[25],"previously":[26],"shown":[27],"effectively":[29],"locate":[30,66],"minimum-energy":[31],"structures":[32,69],"for":[33],"systems":[34,131],"with":[35,72,132],"only":[36],"many-body":[37,136],"complexity,":[38],"has":[39],"been":[40],"extended":[41],"address":[43],"conformational":[44,73,134],"flexibility":[45,74],"by":[46,94],"adding":[47],"three":[48],"new":[49],"move":[52],"types.":[53],"primary":[55],"advantage":[56],"of":[57,70,78,97,109,114,127,138],"the":[58,62,76,112,125],"FPMC":[59,91,128],"method":[60],"is":[61],"ability":[63],"efficiently":[65],"minimum":[67],"presence":[77,113],"explicit":[79],"solvent":[80],"using":[82],"highly":[83],"accurate":[84],"quantum":[85],"chemical":[86],"calculations.":[87],"additions":[89],"were":[92],"validated":[93],"studying":[95],"conformers":[96],"glycerol,":[98],"glyceraldehyde,":[99],"a":[101],"humic":[103],"acid":[104],"monomer":[105],"unit.":[106],"structure":[108],"glyceraldehyde":[110],"one":[115],"two":[117],"water":[118],"was":[120],"also":[121],"explored":[122],"demonstrate":[124],"power":[126],"study":[130],"both":[133],"degrees":[137],"freedom.":[139]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}