{"id":"https://openalex.org/W2059558793","doi":"https://doi.org/10.1103/physreve.59.5958","title":"Charge optimization leads to favorable electrostatic binding free energy","display_name":"Charge optimization leads to favorable electrostatic binding free energy","publication_year":1999,"publication_date":"1999-05-01","ids":{"openalex":"https://openalex.org/W2059558793","doi":"https://doi.org/10.1103/physreve.59.5958","mag":"2059558793","pmid":"https://pubmed.ncbi.nlm.nih.gov/11969577"},"language":"en","primary_location":{"id":"doi:10.1103/physreve.59.5958","doi":"https://doi.org/10.1103/physreve.59.5958","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physreve.59.5958","pdf_url":null,"source":{"id":"https://openalex.org/S4210224030","display_name":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","issn_l":"1063-651X","issn":["1063-651X","1095-3787","1538-4519"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review E","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/A5033554434","display_name":"Erik Kangas","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Erik Kangas","raw_affiliation_strings":["Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, USA","Department of Chemistry and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, USA","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Chemistry and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028186526","display_name":"Bruce Tidor","orcid":"https://orcid.org/0000-0002-3320-3969","observed_orcids":["https://orcid.org/0000-0002-3320-3969"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bruce Tidor","raw_affiliation_strings":["Department of Chemistry and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307","institution_ids":["https://openalex.org/I63966007"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I63966007"],"apc_list":null,"apc_paid":null,"fwci":1.8479,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.83249283,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"59","issue":"5","first_page":"5958","last_page":"5961"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12274","display_name":"Electrostatics and Colloid Interactions","score":0.6273999810218811,"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/T12274","display_name":"Electrostatics and Colloid Interactions","score":0.6273999810218811,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12759999930858612,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.11580000072717667,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/variational-optimization","display_name":"variational optimization","score":0.7630000114440918},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.8259999752044678},{"id":"https://openalex.org/keywords/electrostatic-binding","display_name":"electrostatic binding","score":0.5540000200271606},{"id":"https://openalex.org/keywords/association-reactions","display_name":"association reactions","score":0.5860000252723694},{"id":"https://openalex.org/keywords/inverse-source-problem","display_name":"inverse source problem","score":0.9480000138282776},{"id":"https://openalex.org/keywords/nonuniqueness-of-solutions","display_name":"non-uniqueness of solutions","score":0.8330000042915344},{"id":"https://openalex.org/keywords/polar-solvents","display_name":"polar solvents","score":0.5559999942779541},{"id":"https://openalex.org/keywords/ligand-design","display_name":"ligand design","score":0.5730000138282776}],"concepts":[{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.8530391454696655},{"id":"https://openalex.org/C98576551","wikidata":"https://www.wikidata.org/wiki/Q841798","display_name":"Electric potential energy","level":3,"score":0.6044707298278809},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5104938745498657},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5098540186882019},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.42852041125297546},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.41842490434646606},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.40755560994148254},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3589078187942505},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2679273188114166},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001703","descriptor_name":"Biophysics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055592","descriptor_name":"Biophysical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1103/physreve.59.5958","doi":"https://doi.org/10.1103/physreve.59.5958","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physreve.59.5958","pdf_url":null,"source":{"id":"https://openalex.org/S4210224030","display_name":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","issn_l":"1063-651X","issn":["1063-651X","1095-3787","1538-4519"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review E","raw_type":"journal-article"},{"id":"pmid:11969577","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11969577","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":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1542471368","https://openalex.org/W1996343552","https://openalex.org/W2002065727","https://openalex.org/W2007500768","https://openalex.org/W2021534482","https://openalex.org/W2039833566","https://openalex.org/W2051030846","https://openalex.org/W2052264682","https://openalex.org/W2068019452","https://openalex.org/W2106320506","https://openalex.org/W4302768029"],"related_works":["https://openalex.org/W1008764121","https://openalex.org/W2002065727","https://openalex.org/W2051030846","https://openalex.org/W2153825083","https://openalex.org/W3095422871","https://openalex.org/W7096694886","https://openalex.org/W2052264682","https://openalex.org/W2198168277","https://openalex.org/W2130681102","https://openalex.org/W2151401230"],"abstract_inverted_index":{"Variational":[0],"optimization":[1,48,106],"of":[2,13,16,67,81,85,95,100,117,137,155],"molecular":[3,37,45],"electrostatic":[4,42,79,165],"charge":[5,167],"distributions":[6],"is":[7,131],"a":[8,65,108,121,161],"tool":[9],"for":[10,44,87],"the":[11,60,78,82,115,134,151,156,164],"study":[12],"association":[14,86,129],"reactions":[15,130],"molecules":[17,90],"in":[18,27,56,97,120,139,142],"solution.":[19],"In":[20,72],"principle,":[21],"this":[22,73],"method":[23],"can":[24],"be":[25],"used":[26],"drug":[28],"design":[29],"and":[30,35,39,69,153,159],"protein":[31],"folding":[32],"to":[33,40,51,114,133,163],"analyze":[34],"improve":[36],"interactions":[38],"provide":[41],"templates":[43],"design.":[46],"This":[47,125],"problem":[49,55],"reduces":[50],"an":[52,92],"inverse":[53],"source":[54],"classical":[57],"electrostatics,":[58],"where":[59],"sources":[61],"are":[62],"determined":[63],"by":[64],"combination":[66],"external":[68],"self-polarization":[70],"potentials.":[71],"paper,":[74],"we":[75],"show":[76,150],"that":[77,111],"portion":[80],"free":[83],"energy":[84],"electrostatically":[88],"optimized":[89],"has":[91],"upper":[93],"bound":[94],"zero":[96],"many":[98],"situations":[99],"physical":[101],"interest.":[102],"That":[103],"is,":[104],"variational":[105,157],"provides":[107],"ligand-charge":[109],"distribution":[110],"contributes":[112],"favorably":[113],"energetics":[116],"binding,":[118],"even":[119],"strongly":[122],"polar":[123],"medium.":[124],"stabilizing":[126],"effect":[127],"on":[128],"contrary":[132],"usual":[135],"role":[136],"electrostatics":[138],"aqueous":[140],"complexes,":[141],"which":[143],"desolvation":[144],"effects":[145],"generally":[146],"dominate.":[147],"We":[148],"also":[149],"existence":[152],"nonuniqueness":[154],"solution":[158],"make":[160],"connection":[162],"image":[166],"problem.":[168]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":5}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
