{"id":"https://openalex.org/W2053349296","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","title":"Molecular dynamics study of the proposed \u03b2\u2010hairpin form of the switch domain from HIV1 gp120 alone and complexed with an inhibitor of CD4 binding","display_name":"Molecular dynamics study of the proposed \u03b2\u2010hairpin form of the switch domain from HIV1 gp120 alone and complexed with an inhibitor of CD4 binding","publication_year":1999,"publication_date":"1999-02-01","ids":{"openalex":"https://openalex.org/W2053349296","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","mag":"2053349296","pmid":"https://pubmed.ncbi.nlm.nih.gov/10022355"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","pdf_url":null,"source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"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":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291097-0134%2819990201%2934%3A2%3C197%3A%3AAID-PROT5%3E3.0.CO%3B2-%23","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5066852069","display_name":"Andreas Graf von Stosch","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Graf von Stosch","raw_affiliation_strings":["Department of Pathochemistry, German Cancer Research Center, Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pathochemistry, German Cancer Research Center, Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112246179","display_name":"Claus Wilhelm Von der Lieth","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"C.W. von der Lieth","raw_affiliation_strings":["Department of Spectroscopy, German Cancer Research Center, Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Spectroscopy, German Cancer Research Center, Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111920087","display_name":"Jennifer Reed","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Jennifer Reed","raw_affiliation_strings":["Department of Pathochemistry, German Cancer Research Center, Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pathochemistry, German Cancer Research Center, Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5111920087"],"corresponding_institution_ids":["https://openalex.org/I17937529"],"apc_list":{"value":4550,"currency":"USD","value_usd":4550},"apc_paid":null,"fwci":0.2296,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.48569738,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":93},"biblio":{"volume":"34","issue":"2","first_page":"197","last_page":"205"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.711899995803833,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.711899995803833,"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/T10112","display_name":"HIV Research and Treatment","score":0.2363000065088272,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.009999999776482582,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hiv-1-gp120","display_name":"HIV-1 gp120","score":0.9860000014305115},{"id":"https://openalex.org/keywords/beta-hairpin","display_name":"beta-hairpin","score":0.7559999823570251},{"id":"https://openalex.org/keywords/cd4-binding","display_name":"CD4 binding","score":0.6800000071525574},{"id":"https://openalex.org/keywords/peptide-aggregation","display_name":"peptide aggregation","score":0.7179999947547913},{"id":"https://openalex.org/keywords/inhibitor-design","display_name":"inhibitor design","score":0.6039999723434448},{"id":"https://openalex.org/keywords/circular-dichroism","display_name":"circular dichroism","score":0.6660000085830688}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.73176109790802},{"id":"https://openalex.org/C133571119","wikidata":"https://www.wikidata.org/wiki/Q899102","display_name":"Circular dichroism","level":2,"score":0.6821735501289368},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.6684836745262146},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6086819767951965},{"id":"https://openalex.org/C2776545253","wikidata":"https://www.wikidata.org/wiki/Q5464292","display_name":"Folding (DSP implementation)","level":2,"score":0.5156768560409546},{"id":"https://openalex.org/C204921945","wikidata":"https://www.wikidata.org/wiki/Q899689","display_name":"Side chain","level":3,"score":0.48547080159187317},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4668451249599457},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4625498652458191},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.377591997385025},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20063185691833496},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1596526801586151},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07919958233833313},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002942","descriptor_name":"Circular Dichroism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007546","descriptor_name":"Isoquinolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"D015497","descriptor_name":"HIV-1","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015699","descriptor_name":"HIV Envelope Protein gp120","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015704","descriptor_name":"CD4 Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.0.co;2-#","pdf_url":null,"source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"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":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},{"id":"doi:10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291097-0134%2819990201%2934%3A2%3C197%3A%3AAID-PROT5%3E3.0.CO%3B2-%23","source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"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":"Proteins: Structure, Function, and Genetics","raw_type":"journal-article"},{"id":"pmid:10022355","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10022355","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":"Proteins","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","doi":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1097-0134(19990201)34:2<197::aid-prot5>3.3.co;2-r","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291097-0134%2819990201%2934%3A2%3C197%3A%3AAID-PROT5%3E3.0.CO%3B2-%23","source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"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":"Proteins: Structure, Function, and Genetics","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.7300000190734863}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2053349296.pdf","grobid_xml":"https://content.openalex.org/works/W2053349296.grobid-xml"},"referenced_works_count":27,"referenced_works":["https://openalex.org/W207200685","https://openalex.org/W295484251","https://openalex.org/W1539339671","https://openalex.org/W1544623810","https://openalex.org/W1973133298","https://openalex.org/W1982635793","https://openalex.org/W1988285465","https://openalex.org/W2002603746","https://openalex.org/W2011420602","https://openalex.org/W2017231397","https://openalex.org/W2023091090","https://openalex.org/W2031920726","https://openalex.org/W2032665239","https://openalex.org/W2041595540","https://openalex.org/W2044406317","https://openalex.org/W2045401917","https://openalex.org/W2045406349","https://openalex.org/W2047510784","https://openalex.org/W2053187744","https://openalex.org/W2056502094","https://openalex.org/W2067591288","https://openalex.org/W2076883126","https://openalex.org/W2087295488","https://openalex.org/W2095296924","https://openalex.org/W2098781795","https://openalex.org/W2144543824","https://openalex.org/W2150988445"],"related_works":["https://openalex.org/W1988285465","https://openalex.org/W7036971952","https://openalex.org/W2002603746","https://openalex.org/W2011421831","https://openalex.org/W2150988445","https://openalex.org/W1978351004","https://openalex.org/W2044406317","https://openalex.org/W4220908753","https://openalex.org/W2032595761","https://openalex.org/W2007850732"],"abstract_inverted_index":{"The":[0,13,112],"strong":[1],"tendency":[2],"of":[3,16,26,36,42,54,62,88,100,160],"beta-hairpin":[4],"peptides":[5],"to":[6,78,116,146],"aggregate":[7],"can":[8],"prevent":[9],"their":[10],"structural":[11],"resolution.":[12],"polar":[14,93],"form":[15],"the":[17,23,55,60,71,79,89,98,101,118,131,137,142,148,157],"switch":[18,65],"peptide":[19,91],"(LAV":[20],"15mer)":[21],"at":[22],"CD4-binding":[24,43],"domain":[25],"HIV1":[27],"gp120":[28],"is":[29,57],"such":[30],"a":[31,40,123,165],"peptide,":[32,138],"and":[33,133,141,163],"NMR":[34],"investigations":[35],"its":[37],"interaction":[38,56],"with":[39,106,127],"class":[41],"inhibitors":[44],"developed":[45],"in":[46],"this":[47],"laboratory":[48],"have":[49],"been":[50],"hindered.":[51],"Detailed":[52],"knowledge":[53],"required":[58],"for":[59,76,167],"development":[61],"more":[63],"potent":[64],"inhibitors,":[66],"that":[67,97],"act":[68],"by":[69,109],"disrupting":[70],"cooperative":[72],"folding":[73,149],"transition":[74],"necessary":[75],"binding":[77],"CD4":[80],"receptor.":[81],"In":[82],"carrying":[83],"out":[84],"molecular":[85],"dynamics":[86],"simulation":[87],"free":[90],"under":[92],"conditions,":[94,114],"we":[95],"found":[96],"properties":[99],"resulting":[102],"structure":[103,126],"agree":[104],"closely":[105],"those":[107],"observed":[108],"circular":[110],"dichroism.":[111],"same":[113],"used":[115],"model":[117],"peptide/":[119],"inhibitor":[120,132,161,169],"complex,":[121],"produced":[122],"stable":[124],"bimolecular":[125],"specific":[128],"interactions":[129],"between":[130],"side":[134],"chains":[135],"on":[136,156],"(e.g.,":[139],"Trp12":[140],"LPCR":[143],"tetrad),":[144],"known":[145],"control":[147],"transition.":[150],"These":[151],"help":[152],"explain":[153],"existing":[154],"data":[155],"relative":[158],"potency":[159],"derivatives":[162],"provide":[164],"basis":[166],"improved":[168],"design.":[170]},"counts_by_year":[{"year":2022,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}