{"id":"https://openalex.org/W1488022185","doi":"https://doi.org/10.1002/wcms.1218","title":"Computational estimation of pK a values","display_name":"Computational estimation of pK a values","publication_year":2015,"publication_date":"2015-03-24","ids":{"openalex":"https://openalex.org/W1488022185","doi":"https://doi.org/10.1002/wcms.1218","mag":"1488022185"},"language":"en","primary_location":{"id":"doi:10.1002/wcms.1218","doi":"https://doi.org/10.1002/wcms.1218","is_oa":false,"landing_page_url":"https://doi.org/10.1002/wcms.1218","pdf_url":null,"source":{"id":"https://openalex.org/S136120998","display_name":"Wiley Interdisciplinary Reviews Computational Molecular Science","issn_l":"1759-0876","issn":["1759-0876","1759-0884"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-200","russia-white-list-1"],"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":"WIREs Computational Molecular Science","raw_type":"journal-article"},"volume":null,"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/A5016949065","display_name":"Paul G. Seybold","orcid":"https://orcid.org/0000-0002-7642-2619","observed_orcids":["https://orcid.org/0000-0002-7642-2619"]},"institutions":[{"id":"https://openalex.org/I19648265","display_name":"Wright State University","ror":"https://ror.org/04qk6pt94","country_code":"US","type":"education","lineage":["https://openalex.org/I19648265"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Paul G. Seybold","raw_affiliation_strings":["Departments of Chemistry and Biochemistry; Wright State University; Dayton OH USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Biochemistry; Wright State University; Dayton OH USA","institution_ids":["https://openalex.org/I19648265"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052474010","display_name":"George C. Shields","orcid":"https://orcid.org/0000-0003-1287-8585","observed_orcids":["https://orcid.org/0000-0003-1287-8585"]},"institutions":[{"id":"https://openalex.org/I131221577","display_name":"Bucknell University","ror":"https://ror.org/00fc1qt65","country_code":"US","type":"education","lineage":["https://openalex.org/I131221577"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"George C. Shields","raw_affiliation_strings":["Department of Chemistry and College of Arts & Sciences Bucknell University Lewisburg PA USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and College of Arts & Sciences Bucknell University Lewisburg PA USA","institution_ids":["https://openalex.org/I131221577"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5016949065"],"corresponding_institution_ids":["https://openalex.org/I19648265"],"apc_list":{"value":5230,"currency":"USD","value_usd":5230},"apc_paid":null,"fwci":9.9449,"has_fulltext":false,"cited_by_count":109,"citation_normalized_percentile":{"value":0.9858891,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"5","issue":"3","first_page":"290","last_page":"297"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8461999893188477,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8461999893188477,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.13490000367164612,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.013399999588727951,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/pka-estimation","display_name":"pKa calculation","score":0.8889999985694885},{"id":"https://openalex.org/keywords/acid-dissociation-constants","display_name":"acid dissociation constants","score":0.8389999866485596},{"id":"https://openalex.org/keywords/first-principles-methods","display_name":"first-principles methods","score":0.5839999914169312},{"id":"https://openalex.org/keywords/linear-free-energy-relationships","display_name":"linear free energy relationships","score":0.9240000247955322},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.9179999828338623},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.7369999885559082},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"cheminformatics","score":0.6850000023841858}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9052668809890747},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6321417689323425},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6057678461074829},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.45000413060188293},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4178684949874878},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35238850116729736},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34654995799064636},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.34405767917633057},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34030812978744507},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3246227204799652},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3228759765625},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3024260997772217},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10715565085411072},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0780555009841919},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07146686315536499},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/wcms.1218","doi":"https://doi.org/10.1002/wcms.1218","is_oa":false,"landing_page_url":"https://doi.org/10.1002/wcms.1218","pdf_url":null,"source":{"id":"https://openalex.org/S136120998","display_name":"Wiley Interdisciplinary Reviews Computational Molecular Science","issn_l":"1759-0876","issn":["1759-0876","1759-0884"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-200","russia-white-list-1"],"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":"WIREs Computational Molecular Science","raw_type":"journal-article"},{"id":"pmh:oai:scholarexchange.furman.edu:chm-citations-1437","doi":null,"is_oa":false,"landing_page_url":"https://scholarexchange.furman.edu/chm-citations/436","pdf_url":null,"source":{"id":"https://openalex.org/S4377196656","display_name":"Furman University Scholar Exchange (Furman University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86115722","host_organization_name":"Furman University","host_organization_lineage":["https://openalex.org/I86115722"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Department Faculty Citations","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2510327012","display_name":"MRI: Acquisition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)","funder_award_id":"1229354","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G2579900682","display_name":"Acquisition of High Performance Computers for the Northeastern Undergraduate Research Chemistry Consortium","funder_award_id":"0116435","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G3611506829","display_name":"MRI: Acquisition of a High Performance Computer for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)","funder_award_id":"0849677","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6716032605","display_name":"RUI: Thermodynamics of Secondary Aerosol Formation: The Role of Binary and Ternary Nucleation","funder_award_id":"1213521","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8622793039","display_name":"RUI: Thermodynamics of Secondary Aerosol Formation; Formation of Neutral and Ionic Cloud Condensation Nuclei","funder_award_id":"0848827","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8713229669","display_name":"Acquisition of a Linux Cluster for the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY)","funder_award_id":"0521063","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W170332618","https://openalex.org/W355734042","https://openalex.org/W569377278","https://openalex.org/W1508266362","https://openalex.org/W1525815772","https://openalex.org/W1527894967","https://openalex.org/W1530949129","https://openalex.org/W1634297319","https://openalex.org/W1967040140","https://openalex.org/W1971209681","https://openalex.org/W1978023842","https://openalex.org/W1987905567","https://openalex.org/W1988502210","https://openalex.org/W1990271282","https://openalex.org/W1990437495","https://openalex.org/W1996489919","https://openalex.org/W2001242533","https://openalex.org/W2001258368","https://openalex.org/W2002235042","https://openalex.org/W2002738344","https://openalex.org/W2006668202","https://openalex.org/W2010133726","https://openalex.org/W2011215428","https://openalex.org/W2016909911","https://openalex.org/W2017360381","https://openalex.org/W2018801373","https://openalex.org/W2025194764","https://openalex.org/W2031923243","https://openalex.org/W2033649344","https://openalex.org/W2036431015","https://openalex.org/W2038412107","https://openalex.org/W2044941840","https://openalex.org/W2049643865","https://openalex.org/W2049776098","https://openalex.org/W2052491952","https://openalex.org/W2053373972","https://openalex.org/W2054141955","https://openalex.org/W2054730070","https://openalex.org/W2063820479","https://openalex.org/W2082721291","https://openalex.org/W2085336624","https://openalex.org/W2100901038","https://openalex.org/W2108933830","https://openalex.org/W2113416625","https://openalex.org/W2114743032","https://openalex.org/W2123784136","https://openalex.org/W2125653280","https://openalex.org/W2128951011","https://openalex.org/W2133627924","https://openalex.org/W2135997487","https://openalex.org/W2146798438","https://openalex.org/W2148911913","https://openalex.org/W2150697053","https://openalex.org/W2153996958","https://openalex.org/W2155273994","https://openalex.org/W2155604981","https://openalex.org/W2160562679","https://openalex.org/W2160790360","https://openalex.org/W2276249230","https://openalex.org/W2316836294","https://openalex.org/W2317037952","https://openalex.org/W2323283600","https://openalex.org/W2324777999","https://openalex.org/W2326639051","https://openalex.org/W2336634611","https://openalex.org/W4211079109","https://openalex.org/W4244806755"],"related_works":["https://openalex.org/W2042678771","https://openalex.org/W1986143909","https://openalex.org/W3199584303","https://openalex.org/W7096569563","https://openalex.org/W2048138347","https://openalex.org/W1934924956","https://openalex.org/W170332618","https://openalex.org/W2613501987","https://openalex.org/W91071264","https://openalex.org/W3021400221"],"abstract_inverted_index":{"The":[0],"pK":[1,94],"a":[2,4,49,72,95],"of":[3,8,33,37,67],"compound":[5],"is":[6,65,129],"one":[7],"its":[9],"most":[10],"important":[11],"properties":[12],"as":[13],"it":[14],"defines":[15],"the":[16],"specific":[17],"molecular":[18,86],"forms":[19],"that":[20,53,84],"will":[21],"prevail":[22],"under":[23],"different":[24],"pH":[25],"conditions.":[26],"Accordingly,":[27],"accurate":[28],"means":[29],"for":[30,43],"computational":[31,62,99],"estimation":[32],"this":[34,44,106],"property":[35],"are":[36,110,117],"particular":[38],"interest.":[39],"Two":[40],"main":[41],"techniques":[42],"purpose":[45],"have":[46],"emerged:":[47],"(1)":[48],"first":[50],"principles":[51],"approach":[52,83],"relies":[54],"on":[55],"basic":[56],"physical":[57],"concepts":[58],"and":[59,70,88,101,112,115,133,139,144,147],"requires":[60],"high":[61],"resources,":[63],"but":[64],"independent":[66],"experimental":[68,93],"input":[69],"(2)":[71],"linear":[73],"free":[74],"energy":[75],"or":[76],"quantitative":[77],"structure\u2013activity":[78],"relationship":[79],"(":[80],"QSAR":[81],")":[82],"combines":[85],"structural":[87],"energetic":[89],"descriptors":[90],"with":[91],"available":[92],"data":[96],"to":[97],"reduce":[98],"demand":[100],"yield":[102],"good":[103],"accuracy.":[104],"In":[105],"overview,":[107],"these":[108],"methods":[109],"described":[111],"their":[113],"advantages":[114],"limitations":[116],"noted.":[118],"WIREs":[119],"Comput":[120],"Mol":[121],"Sci":[122],"2015,":[123],"5:290\u2013297.":[124],"doi:":[125],"10.1002/wcms.1218":[126],"This":[127],"article":[128],"categorized":[130],"under:":[131],"Structure":[132,138],"Mechanism":[134,140],">":[135,141,150],"Molecular":[136],"Structures":[137],"Computational":[142],"Biochemistry":[143],"Biophysics":[145],"Computer":[146],"Information":[148],"Science":[149],"Chemoinformatics":[151]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":9},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":3}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}