{"id":"https://openalex.org/W2279215524","doi":null,"title":"Employing methods of computational chemistry for the study of biochemical questions","display_name":"Employing methods of computational chemistry for the study of biochemical questions","publication_year":2011,"publication_date":"2011-01-01","ids":{"openalex":"https://openalex.org/W2279215524","mag":"2279215524"},"language":"en","primary_location":{"id":"mag:2279215524","doi":null,"is_oa":false,"landing_page_url":"https://othes.univie.ac.at/14157/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"article","indexed_in":[],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Robert B. Rucker","orcid":"https://orcid.org/0000-0002-7804-0278","observed_orcids":["https://orcid.org/0000-0002-7804-0278"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Robert B. Rucker","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-7804-0278","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.18963612,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6820999979972839,"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":0.6820999979972839,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.19009999930858612,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.07169999927282333,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/group-additivity","display_name":"group additivity","score":0.7369999885559082},{"id":"https://openalex.org/keywords/amino-acids","display_name":"amino acids","score":0.8970000147819519},{"id":"https://openalex.org/keywords/hydrophobicity","display_name":"hydrophobicity","score":0.9039999842643738},{"id":"https://openalex.org/keywords/unnatural-amino-acids","display_name":"unnatural amino acids","score":0.8709999918937683},{"id":"https://openalex.org/keywords/phosphotyrosine","display_name":"phosphotyrosine","score":0.9789999723434448},{"id":"https://openalex.org/keywords/ptp1b","display_name":"PTP1B","score":0.9020000100135803},{"id":"https://openalex.org/keywords/dna-polymerase-beta","display_name":"DNA polymerase beta","score":0.9039999842643738},{"id":"https://openalex.org/keywords/base-pairing","display_name":"base pairing","score":0.4569999873638153}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7824528217315674},{"id":"https://openalex.org/C153911025","wikidata":"https://www.wikidata.org/wiki/Q7202","display_name":"Molecular biology","level":1,"score":0.6305956244468689},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1203455924987793}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:2279215524","doi":null,"is_oa":false,"landing_page_url":"https://othes.univie.ac.at/14157/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W67552781","https://openalex.org/W2044656372","https://openalex.org/W6888976952","https://openalex.org/W6969061409","https://openalex.org/W6991696275","https://openalex.org/W7072198607","https://openalex.org/W2083624153","https://openalex.org/W1573009101","https://openalex.org/W7138988785","https://openalex.org/W2764929001"],"abstract_inverted_index":{"Mehrere":[0],"zusammenhangende":[1],"biochemische":[2],"Fragestellungen":[3],"wurden":[4,46,153,165,232],"mittels":[5,225],"computerchemischer":[6],"Techniken,":[7],"insbesondere":[8],"Berechnung":[9,103,190],"freier":[10,104],"Energien":[11],"und":[12,77,83,150,159,200,228,252],"Molekulardynamiksimulationen":[13],"(MD),":[14],"untersucht.":[15,254],"Erstens":[16],"wurde":[17,64,214],"die":[18,27,30,35,66,90,108,120,138,154,207,217,233],"Gultigkeit":[19],"der":[20,37,39,110,189,191],"sogenannten":[21],"Gruppenadditivitatsannahme":[22],"fur":[23,29,34,47,70,89,94,119,128,169,180,216],"Aminosauren":[24,73],"uberpruft,":[25],"welche":[26],"Grundlage":[28],"Verwendung":[31,182],"von":[32,92,100,148,198,204,220,250],"Seitenkettenanalogadaten":[33],"Einschatzung":[36],"Hydrophobizitat":[38],"vollstandigen":[40],"Molekule":[41,87,113],"bildet.":[42],"Relative":[43],"freie":[44,167],"Solvatationsenergien":[45],"drei":[48,71],"Aminosaurepaare":[49],"sowie":[50,203],"deren":[51],"jeweilige":[52],"Seitenkettenanaloga":[53],"berechnet,":[54],"wobei":[55],"in":[56],"zwei":[57,78],"Fallen":[58],"erhebliche":[59],"Unterschiede":[60],"auftraten.":[61],"Dieses":[62,130],"Ergebnis":[63,131],"durch":[65],"Resultate":[67],"analoger":[68],"Berechnungen":[69],"nicht\u2011kanonische":[72],"bestatigt":[74],"\u2013":[75],"Phosphotyrosin":[76,149],"mimetische":[79],"Molekule,":[80],"Phosphonomethyl-Phenylalanin":[81],"(Pmp)":[82],"Difluorophosphonomethyl-Phenylalanin":[84],"(F2Pmp).":[85],"Diese":[86],"sind":[88,126],"Entwicklung":[91],"Inhibitoren":[93],"an":[95,144],"Phosphotyrosin-vermittelter":[96],"Signalubertragung":[97,122],"beteiligte":[98],"Proteine":[99],"Interesse.":[101],"Die":[102,184],"Bindungsenergien":[105,168,193],"ergab,":[106],"dass":[107,140],"Bindeaffinitaten":[109],"beiden":[111],"mimetischen":[112],"zu":[114,135,211],"Proteintyrosinphosphatase":[115],"1B":[116],"(PTP1B,":[117],"ein":[118,173],"zellulare":[121],"wichtiges":[123],"Enzym)":[124],"niedriger":[125],"als":[127,178],"Phosphotyrosin.":[129],"steht":[132],"im":[133],"Gegensatz":[134],"experimentellen":[136],"Daten,":[137],"zeigten,":[139],"F2Pmp":[141],"am":[142],"starksten":[143],"PTP1B":[145,221],"bindet,":[146],"gefolgt":[147],"Pmp":[151],"(allerdings":[152],"Experimente":[155],"mit":[156,161,248],"Hexapeptiden":[157],"durchgefuhrt,":[158],"nicht":[160],"einzelnen":[162],"Aminosauren).":[163],"Zweitens":[164],"auch":[166],"DNA\u2011Polymerase":[170],"\u03b2":[171],"ermittelt,":[172],"kleines":[174],"eukaryotisches":[175],"Enzym,":[176],"das":[177],"Modellsystem":[179],"DNA\u2011Polymerasen":[181],"findet.":[183],"Anwendung":[185],"eines":[186,235],"Zerlegungsansatzes":[187],"bei":[188],"freien":[192],"ermoglichte":[194],"es,":[195],"den":[196],"Einfluss":[197],"korrekter":[199],"inkorrekter":[201],"Basenpaarung":[202],"Mutationen":[205],"auf":[206],"Genauigkeit":[208],"des":[209,242],"Enzyms":[210,243],"untersuchen.":[212],"Schlieslich":[213],"eine":[215],"katalytische":[218],"Aktivitat":[219],"notwendige":[222],"Konformationsanderung":[223],"eingehend":[224],"Standard-,":[226],"Restrained-":[227],"Targeted-MD\u2011Simulationen":[229,253],"analysiert.":[230],"Ferner":[231],"Auswirkungen":[234],"uber":[236],"15":[237],"A":[238],"vom":[239],"aktiven":[240],"Zentrum":[241],"entfernt":[244],"bindenden":[245],"allosterischen":[246],"Inhibitors":[247],"Hilfe":[249],"Standard-":[251]},"counts_by_year":[],"updated_date":"2026-09-29T14:09:16.559479","created_date":"2016-06-24T00:00:00"}