{"id":"https://openalex.org/W2080625258","doi":"https://doi.org/10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","title":"Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response","display_name":"Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response","publication_year":1999,"publication_date":"1999-04-15","ids":{"openalex":"https://openalex.org/W2080625258","doi":"https://doi.org/10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","mag":"2080625258"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","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/A5078266486","display_name":"Richard H. Henchman","orcid":"https://orcid.org/0000-0002-0461-6625"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard H. Henchman","raw_affiliation_strings":["Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067820273","display_name":"Jonathan W. Essex","orcid":"https://orcid.org/0000-0003-2639-2746"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jonathan W. Essex","raw_affiliation_strings":["Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5067820273"],"corresponding_institution_ids":["https://openalex.org/I43439940"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.6426,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.66007402,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"20","issue":"5","first_page":"499","last_page":"510"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9962999820709229,"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":0.9927999973297119,"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/van-der-waals-force","display_name":"van der Waals force","score":0.742199718952179},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.6196630001068115},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5552647113800049},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.544531524181366},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.5223140120506287},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.4992842674255371},{"id":"https://openalex.org/keywords/electric-potential-energy","display_name":"Electric potential energy","score":0.4383859932422638},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.42942050099372864},{"id":"https://openalex.org/keywords/linear-relationship","display_name":"Linear relationship","score":0.41066974401474},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.389121413230896},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.38670849800109863},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.3671089708805084},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.35376042127609253},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3276357352733612},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23045670986175537},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.167538583278656},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.13337349891662598},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11386507749557495},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.08196622133255005}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.742199718952179},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.6196630001068115},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5552647113800049},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.544531524181366},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5223140120506287},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4992842674255371},{"id":"https://openalex.org/C98576551","wikidata":"https://www.wikidata.org/wiki/Q841798","display_name":"Electric potential energy","level":3,"score":0.4383859932422638},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.42942050099372864},{"id":"https://openalex.org/C3019152653","wikidata":"https://www.wikidata.org/wiki/Q186290","display_name":"Linear relationship","level":2,"score":0.41066974401474},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.389121413230896},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.38670849800109863},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3671089708805084},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.35376042127609253},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3276357352733612},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23045670986175537},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.167538583278656},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.13337349891662598},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11386507749557495},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08196622133255005},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j","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"},{"id":"pmh:oai:pure.atira.dk:openaire_cris_publications/909dc8c5-e469-4d98-9b81-289c81d9d5e6","is_oa":false,"landing_page_url":"https://research.manchester.ac.uk/en/publications/909dc8c5-e469-4d98-9b81-289c81d9d5e6","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Henchman, R H & Essex, J W 1999, 'Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response', Journal of Computational Chemistry, vol. 20, no. 5, pp. 499-510.","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pure.atira.dk:publications/909dc8c5-e469-4d98-9b81-289c81d9d5e6","is_oa":false,"landing_page_url":"https://www.research.manchester.ac.uk/portal/en/publications/free-energies-of-hydration-using-restrained-electrostatic-potential-derived-charges-via-free-energy-perturbations-and-linear-response(909dc8c5-e469-4d98-9b81-289c81d9d5e6).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Henchman, R H & Essex, J W 1999, 'Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response', Journal of Computational Chemistry, vol. 20, no. 5, pp. 499-510.","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8899999856948853}],"awards":[],"funders":[{"id":"https://openalex.org/F4320330165","display_name":"Serbian Academy of Sciences and Arts","ror":"https://ror.org/05m1y4204"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1521867405","https://openalex.org/W1573009101","https://openalex.org/W1625910593","https://openalex.org/W1965621253","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1980705414","https://openalex.org/W1992378478","https://openalex.org/W2019962781","https://openalex.org/W2025540327","https://openalex.org/W2032139608","https://openalex.org/W2032258973","https://openalex.org/W2047241264","https://openalex.org/W2051381895","https://openalex.org/W2052017179","https://openalex.org/W2053759741","https://openalex.org/W2058834481","https://openalex.org/W2073775843","https://openalex.org/W2077090702","https://openalex.org/W2080921239","https://openalex.org/W2089434536","https://openalex.org/W2130102655","https://openalex.org/W2131124255"],"related_works":["https://openalex.org/W2016023420","https://openalex.org/W1969178306","https://openalex.org/W4229082226","https://openalex.org/W2150857911","https://openalex.org/W4241994605","https://openalex.org/W2067605632","https://openalex.org/W2080303242","https://openalex.org/W2007624894","https://openalex.org/W2130151591","https://openalex.org/W1992043237"],"abstract_inverted_index":{"To":[0],"determine":[1],"the":[2,5,18,39,45,53,57,66,74,82,103,125,134,159],"reliability":[3],"of":[4,21,23,99,124,139,158],"restrained":[6],"electrostatic":[7,109],"potential":[8],"derived":[9,64],"(REPD)":[10],"charge":[11,41],"method":[12,91,162],"described":[13],"in":[14],"a":[15,130,137],"companion":[16],"article,":[17],"free":[19,31,46,97],"energies":[20,98,111],"hydration":[22,100],"22":[24],"simple":[25],"organic":[26],"molecules":[27],"were":[28,143],"calculated":[29],"using":[30,44],"energy":[32,47],"perturbations":[33],"and":[34,80,108,118,146],"linear":[35,89,160],"response":[36,90,161],"theory.":[37],"Of":[38],"four":[40],"sets":[42],"examined":[43,145],"perturbation":[48],"method,":[49],"REPD/6\u201331+G*":[50],"charges":[51,63],"gave":[52,129],"closest":[54],"agreement":[55,132],"with":[56,133],"experiment,":[58],"followed":[59],"by":[60],"conventional":[61],"EPD":[62],"at":[65],"6\u201331G*":[67],"level.":[68],"The":[69,88],"average":[70,104],"absolute":[71],"error":[72],"for":[73,81],"former":[75],"was":[76,84,92],"2.9":[77],"kJ":[78,86],"mol\u22121":[79],"latter":[83],"3.5":[85],"mol\u22121.":[87],"then":[93],"used":[94],"to":[95,148],"predict":[96],"based":[101],"on":[102],"van":[105],"der":[106],"Waals":[107],"solute-solvent":[110],"obtained":[112],"from":[113],"Monte":[114],"Carlo":[115],"computer":[116],"simulations":[117],"solvent":[119],"accessible":[120],"surface":[121],"areas.":[122],"Use":[123],"three":[126],"parameter":[127],"relationship":[128],"good":[131],"experiment.":[135],"However,":[136],"number":[138],"simpler":[140],"fitting":[141],"functions":[142],"also":[144],"found":[147],"be":[149],"only":[150],"marginally":[151],"less":[152],"reliable.":[153],"A":[154],"careful":[155],"statistical":[156],"analysis":[157],"is":[163],"therefore":[164],"needed.":[165],"\u00a91999":[166],"John":[167],"Wiley":[168],"&":[169],"Sons,":[170],"Inc.":[171],"J":[172],"Comput":[173],"Chem":[174],"20:":[175],"499\u2013510,":[176],"1999":[177]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2025-10-10T00:00:00"}