{ "labelLang" : "hun", "responseDate" : "2024-03-28 09:36", "content" : { "otype" : "JournalArticle", "mtid" : 27036975, "status" : "VALIDATED", "published" : true, "comment" : "Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, OR 97204, United States \n Schrödinger, Inc., 120 West 45th St, New York, NY 10036, United States \n Schrödinger GmbH, Dynamostrasse 13, Mannheim, D-68165, Germany \n Cited By :7 \n Export Date: 31 March 2020 \n CODEN: IJQCB \n Correspondence Address: Bochevarov, A.D.; Schrödinger, Inc., 120 West 45th St, United States; email: art.bochevarov@schrodinger.com\nSchrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, OR 97204, United States \n Schrödinger, Inc., 120 West 45th St, New York, NY 10036, United States \n Schrödinger GmbH, Dynamostrasse 13, Mannheim, D-68165, Germany \n Cited By :13 \n Export Date: 15 August 2021 \n CODEN: IJQCB \n Correspondence Address: Bochevarov, A.D.; Schrödinger, 120 West 45th St, United States; email: art.bochevarov@schrodinger.com", "unhandledTickets" : 0, "oldTimestamp" : "2018-03-11T15:04:10.000+0000", "deleted" : false, "oldId" : 17036975, "lastRefresh" : "2021-09-26T13:58:44.841+0000", "lastModified" : "2019-12-12T23:14:21.398+0000", "created" : "2018-01-07T18:13:10.000+0000", "creator" : { "otype" : "Author", "mtid" : 10003054, "link" : "/api/author/10003054", "label" : "Őrfi László (Szerves- és Gyógyszerkémia)", "familyName" : "Őrfi", "givenName" : "László", "published" : true, "oldId" : 10003054, "snippet" : true }, "lastDuplumOK" : "2021-08-15T15:55:20.379+0000", "lastDuplumSearch" : "2021-08-15T15:55:20.379+0000", "validated" : "2019-12-12T23:14:20.073+0000", "validator" : { "otype" : "Admin", "mtid" : 10013822, "link" : "/api/admin/10013822", "label" : "WoS admin-2 -1 (WoS import 3, admin)", "familyName" : "WoS admin-2", "givenName" : "-1", "published" : true, "oldId" : 10013822, "snippet" : true }, "core" : false, "citation" : true, "publicationPending" : false, "type" : { "otype" : "PublicationType", "mtid" : 24, "link" : "/api/publicationtype/24", "label" : "Folyóiratcikk", "code" : 24, "otypeName" : "JournalArticle", "listPosition" : 1, "published" : true, "oldId" : 24, "snippet" : true }, "subType" : { "otype" : "SubType", "mtid" : 10000059, "link" : "/api/subtype/10000059", "label" : "Szakcikk (Folyóiratcikk)", "name" : "Szakcikk", "nameEng" : "Article", "docType" : { "otype" : "PublicationType", "mtid" : 24, "link" : "/api/publicationtype/24", "label" : "Folyóiratcikk", "code" : 24, "otypeName" : "JournalArticle", "listPosition" : 1, "published" : true, "oldId" : 24, "snippet" : true }, "listPosition" : 101, "published" : true, "oldId" : 10000059, "snippet" : true }, "category" : { "otype" : "Category", "mtid" : 1, "link" : "/api/category/1", "label" : "Tudományos", "published" : true, "oldId" : 1, "snippet" : true }, "languages" : [ { "otype" : "Language", "mtid" : 10002, "link" : "/api/language/10002", "label" : "Angol", "name" : "Angol", "nameEng" : "English", "published" : true, "oldId" : 2, "snippet" : true } ], "firstAuthor" : "Philipp, Dean M", "authorships" : [ { "otype" : "PersonAuthorship", "mtid" : 73860148, "link" : "/api/authorship/73860148", "label" : "Philipp, Dean M", "listPosition" : 1, "share" : 0.0, "first" : true, "last" : false, "familyName" : "Philipp", "givenName" : "Dean M", "authorTyped" : true, "editorTyped" : false, "otherTyped" : false, "type" : { "otype" : "AuthorshipType", "mtid" : 1, "link" : "/api/authorshiptype/1", "label" : "Szerző", "code" : 0, "published" : true, "oldId" : 0, "snippet" : true }, "published" : false, "oldId" : 150021466, "snippet" : true }, { "otype" : "PersonAuthorship", "mtid" : 73860149, "link" : "/api/authorship/73860149", "label" : "Watson, Mark A", "listPosition" : 2, "share" : 0.0, "first" : false, "last" : false, "familyName" : "Watson", "givenName" : "Mark A", "authorTyped" : true, "editorTyped" : false, "otherTyped" : false, "type" : { "otype" : "AuthorshipType", "mtid" : 1, "link" : "/api/authorshiptype/1", "label" : "Szerző", "code" : 0, "published" : true, "oldId" : 0, "snippet" : true }, "published" : false, "oldId" : 150021465, "snippet" : true }, { "otype" : "PersonAuthorship", "mtid" : 73860150, "link" : "/api/authorship/73860150", "label" : "Yu, Haoyu S", "listPosition" : 3, "share" : 0.0, "first" : false, "last" : false, "familyName" : "Yu", "givenName" : "Haoyu S", "authorTyped" : true, "editorTyped" : false, "otherTyped" : false, "type" : { "otype" : "AuthorshipType", "mtid" : 1, "link" : "/api/authorshiptype/1", "label" : "Szerző", "code" : 0, "published" : true, "oldId" : 0, "snippet" : true }, "published" : false, "oldId" : 150021464, "snippet" : true }, { "otype" : "PersonAuthorship", "mtid" : 73860151, "link" : "/api/authorship/73860151", "label" : "Steinbrecher, Thomas B", "listPosition" : 4, "share" : 0.0, "first" : false, "last" : false, "familyName" : "Steinbrecher", "givenName" : "Thomas B", "authorTyped" : true, "editorTyped" : false, "otherTyped" : false, "type" : { "otype" : "AuthorshipType", "mtid" : 1, "link" : "/api/authorshiptype/1", "label" : "Szerző", "code" : 0, "published" : true, "oldId" : 0, "snippet" : true }, "published" : false, "oldId" : 150021463, "snippet" : true }, { "otype" : "PersonAuthorship", "mtid" : 73860152, "link" : "/api/authorship/73860152", "label" : "Bochevarov, Art D", "listPosition" : 5, "share" : 0.0, "first" : false, "last" : true, "familyName" : "Bochevarov", "givenName" : "Art D", "authorTyped" : true, "editorTyped" : false, "otherTyped" : false, "type" : { "otype" : "AuthorshipType", "mtid" : 1, "link" : "/api/authorshiptype/1", "label" : "Szerző", "code" : 0, "published" : true, "oldId" : 0, "snippet" : true }, "published" : false, "oldId" : 150021462, "snippet" : true } ], "title" : "Quantum chemical pKa prediction for complex organic molecules Quantum chemical pK(a) prediction for complex organic molecules", "identifiers" : [ { "otype" : "PublicationIdentifier", "mtid" : 13334905, "link" : "/api/publicationidentifier/13334905", "label" : "DOI: 10.1002/qua.25561", "source" : { "otype" : "PlainSource", "mtid" : 6, "link" : "/api/publicationsource/6", "label" : "DOI", "type" : { "otype" : "PublicationSourceType", "mtid" : 10001, "link" : "/api/publicationsourcetype/10001", "label" : "DOI", "mayHaveOa" : true, "published" : true, "snippet" : true }, "name" : "DOI", "nameEng" : "DOI", "linkPattern" : "https://doi.org/@@@", "publiclyVisible" : true, "published" : true, "oldId" : 6, "snippet" : true }, "validState" : "IDENTICAL", "idValue" : "10.1002/qua.25561", "realUrl" : "https://doi.org/10.1002%2Fqua.25561", "published" : false, "oldId" : 16206909, "snippet" : true }, { "otype" : "PublicationIdentifier", "mtid" : 13334903, "link" : "/api/publicationidentifier/13334903", "label" : "WoS: 000432000700007", "source" : { "otype" : "PlainSource", "mtid" : 1, "link" : "/api/publicationsource/1", "label" : "WoS", "type" : { "otype" : "PublicationSourceType", "mtid" : 10003, "link" : "/api/publicationsourcetype/10003", "label" : "Indexelő adatbázis", "mayHaveOa" : false, "published" : true, "snippet" : true }, "name" : "WoS", "nameEng" : "WoS", "linkPattern" : "http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=CustomerName&SrcApp=CustomerName&DestLinkType=FullRecord&KeyUT=@@@&DestApp=WOS", "publiclyVisible" : true, "published" : true, "oldId" : 1, "snippet" : true }, "validState" : "IDENTICAL", "idValue" : "000432000700007", "realUrl" : "http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=CustomerName&SrcApp=CustomerName&DestLinkType=FullRecord&KeyUT=000432000700007&DestApp=WOS", "published" : false, "oldId" : 17974176, "snippet" : true }, { "otype" : "PublicationIdentifier", "mtid" : 13334904, "link" : "/api/publicationidentifier/13334904", "label" : "Scopus: 85037607054", "source" : { "otype" : "PlainSource", "mtid" : 3, "link" : "/api/publicationsource/3", "label" : "Scopus", "type" : { "otype" : "PublicationSourceType", "mtid" : 10003, "link" : "/api/publicationsourcetype/10003", "label" : "Indexelő adatbázis", "mayHaveOa" : false, "published" : true, "snippet" : true }, "name" : "Scopus", "linkPattern" : "http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-@@@", "publiclyVisible" : true, "published" : true, "oldId" : 3, "snippet" : true }, "validState" : "IDENTICAL", "idValue" : "85037607054", "realUrl" : "http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85037607054", "published" : false, "oldId" : 17549011, "snippet" : true }, { "otype" : "PublicationIdentifier", "mtid" : 13334906, "link" : "/api/publicationidentifier/13334906", "label" : "Egyéb URL: http://dx.doi.org/10.1002/qua.25561", "source" : { "otype" : "PlainSource", "mtid" : 40, "link" : "/api/publicationsource/40", "label" : "Egyéb URL", "type" : { "otype" : "PublicationSourceType", "mtid" : 10006, "link" : "/api/publicationsourcetype/10006", "label" : "Link", "mayHaveOa" : true, "published" : true, "snippet" : true }, "name" : "Egyéb URL", "linkPattern" : "@@@", "publiclyVisible" : true, "published" : true, "oldId" : 40, "snippet" : true }, "validState" : "NO", "idValue" : "http://dx.doi.org/10.1002/qua.25561", "realUrl" : "http://dx.doi.org/10.1002/qua.25561", "published" : false, "oldId" : 16206910, "snippet" : true } ], "journal" : { "otype" : "Journal", "mtid" : 2094, "link" : "/api/journal/2094", "label" : "INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X", "pIssn" : "0020-7608", "eIssn" : "1097-461X", "reviewType" : "REVIEWED", "noIF" : false, "sciIndexed" : true, "scopusIndexed" : true, "lang" : "FOREIGN", "hungarian" : false, "published" : true, "oldId" : 2094, "snippet" : true }, "volume" : "118", "issue" : "12", "internalId" : "e25561", "firstPageOrInternalIdForSort" : "e25561", "pageLength" : 8, "publishedYear" : 2018, "abstractText" : "Numerous types of quantum chemical calculations and protocols have been successfully applied to computing pK(a) of small, uncomplicated organic molecules. Here, we argue for the need to shift attention to more challenging molecules that are marked by an interplay of complicating factors such as conformational, tautomeric, steric, and other effects. The challenge is not in choosing the right quantum chemical method and solvation model but in combining the existing methods to simultaneously and accurately describe the breadth of chemical and physical phenomena that give rise to the experimentally observed pK(a). The complexity of the phenomena that must be considered begs for the need for a greater automation of pK(a) prediction workflows. We review our experience with these challenges and outline paths for future progress in the direction of tackling pK(a) prediction of complex organic molecules.", "keywords" : [ { "otype" : "Keyword", "mtid" : 590, "link" : "/api/keyword/590", "label" : "COMPLEX", "published" : true, "oldId" : 590, "snippet" : true }, { "otype" : "Keyword", "mtid" : 2910, "link" : "/api/keyword/2910", "label" : "PREDICTION", "published" : true, "oldId" : 2910, "snippet" : true }, { "otype" : "Keyword", "mtid" : 18065, "link" : "/api/keyword/18065", "label" : "PROTONATION", "published" : true, "oldId" : 18065, "snippet" : true }, { "otype" : "Keyword", "mtid" : 1007803, "link" : "/api/keyword/1007803", "label" : "QUANTUM", "published" : true, "oldId" : 1007803, "snippet" : true }, { "otype" : "Keyword", "mtid" : 1127067, "link" : "/api/keyword/1127067", "label" : "PK(A)", "published" : true, "oldId" : 1127067, "snippet" : true } ], "digital" : null, "printed" : null, "sourceYear" : 2018, "packet" : "333595", "foreignEdition" : true, "foreignLanguage" : true, "fullPublication" : true, "conferencePublication" : false, "nationalOrigin" : false, "missingAuthor" : false, "oaType" : "NONE", "oaCheckDate" : "2021-09-26", "oaFree" : false, "citationCount" : 0, "citationCountUnpublished" : 0, "citationCountWoOther" : 0, "independentCitCountWoOther" : 0, "doiCitationCount" : 0, "wosCitationCount" : 0, "scopusCitationCount" : 0, "independentCitationCount" : 0, "unhandledCitationCount" : 0, "citingPubCount" : 0, "independentCitingPubCount" : 0, "unhandledCitingPubCount" : 0, "citedPubCount" : 2, "citedCount" : 2, "ratings" : [ { "otype" : "SjrRating", "mtid" : 10749452, "link" : "/api/sjrrating/10749452", "label" : "sjr:Q1 (2018) Scopus - Atomic and Molecular Physics, and Optics INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X", "listPos" : 40, "rankValue" : 0.24, "type" : "journal", "ratingType" : { "otype" : "RatingType", "mtid" : 10002, "link" : "/api/ratingtype/10002", "label" : "sjr", "code" : "sjr", "published" : true, "snippet" : true }, "subject" : { "otype" : "ClassificationExternal", "mtid" : 3107, "link" : "/api/classificationexternal/3107", "label" : "Scopus - Atomic and Molecular Physics, and Optics", "published" : true, "oldId" : 3107, "snippet" : true }, "ranking" : "Q1", "calculation" : "DIRECT", "published" : true, "snippet" : true } ], "ratingsForSort" : "Q1", "hasCitationDuplums" : false, "userChangeableUntil" : "2019-01-31T22:59:00.000+0000", "publishDate" : "2018-01-17T13:07:16.000+0000", "directInstitutesForSort" : "", "ownerAuthorCount" : 6, "ownerInstituteCount" : 20, "directInstituteCount" : 0, "authorCount" : 5, "contributorCount" : 0, "hasQualityFactor" : true, "link" : "/api/publication/27036975", "label" : "Philipp Dean M et al. Quantum chemical pKa prediction for complex organic molecules Quantum chemical pK(a) prediction for complex organic molecules. (2018) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X 118 12", "template" : "