{"id":"https://openalex.org/W4321369320","doi":"https://doi.org/10.1021/acs.jcim.3c00064","title":"Structural Insights into <i>Pseudomonas aeruginosa</i> Exotoxin A\u2013Elongation Factor 2 Interactions: A Molecular Dynamics Study","display_name":"Structural Insights into <i>Pseudomonas aeruginosa</i> Exotoxin A\u2013Elongation Factor 2 Interactions: A Molecular Dynamics Study","publication_year":2023,"publication_date":"2023-02-20","ids":{"openalex":"https://openalex.org/W4321369320","doi":"https://doi.org/10.1021/acs.jcim.3c00064","pmid":"https://pubmed.ncbi.nlm.nih.gov/36802593"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00064","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00064","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c00064","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085638996","display_name":"Asma Gholami","orcid":"https://orcid.org/0000-0002-8477-3929"},"institutions":[{"id":"https://openalex.org/I48379061","display_name":"Shahid Beheshti University","ror":"https://ror.org/0091vmj44","country_code":"IR","type":"education","lineage":["https://openalex.org/I48379061"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["IR","SE"],"is_corresponding":false,"raw_author_name":"Asma Gholami","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden","Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran 1983969411, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden","institution_ids":["https://openalex.org/I881427289"]},{"raw_affiliation_string":"Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran 1983969411, Iran","institution_ids":["https://openalex.org/I48379061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090369053","display_name":"Dariush Minai\u2010Tehrani","orcid":"https://orcid.org/0000-0003-3589-7324"},"institutions":[{"id":"https://openalex.org/I48379061","display_name":"Shahid Beheshti University","ror":"https://ror.org/0091vmj44","country_code":"IR","type":"education","lineage":["https://openalex.org/I48379061"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Dariush Minai-Tehrani","raw_affiliation_strings":["Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran 1983969411, Iran"],"raw_orcid":"https://orcid.org/0000-0003-3589-7324","affiliations":[{"raw_affiliation_string":"Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran 1983969411, Iran","institution_ids":["https://openalex.org/I48379061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015884034","display_name":"Sayyed Jalil Mahdizadeh","orcid":"https://orcid.org/0000-0002-4844-6234"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Sayyed Jalil Mahdizadeh","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-4844-6234","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003995168","display_name":"Patricia Saenz\u2010M\u00e9ndez","orcid":"https://orcid.org/0000-0002-6711-4972"},"institutions":[{"id":"https://openalex.org/I43968019","display_name":"Karlstad University","ror":"https://ror.org/05s754026","country_code":"SE","type":"education","lineage":["https://openalex.org/I43968019"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Patricia Saenz-Mendez","raw_affiliation_strings":["Department of Engineering and Chemical Sciences, Karlstad University, 651 88 Karlstad, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-6711-4972","affiliations":[{"raw_affiliation_string":"Department of Engineering and Chemical Sciences, Karlstad University, 651 88 Karlstad, Sweden","institution_ids":["https://openalex.org/I43968019"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001315059","display_name":"Leif A. Eriksson","orcid":"https://orcid.org/0000-0001-5654-3109"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Leif A. Eriksson","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-5654-3109","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, G\u00f6teborg 405 30, Sweden","institution_ids":["https://openalex.org/I881427289"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5001315059"],"corresponding_institution_ids":["https://openalex.org/I881427289"],"apc_list":null,"apc_paid":null,"fwci":1.5708,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.83335882,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"63","issue":"5","first_page":"1578","last_page":"1591"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12477","display_name":"Toxin Mechanisms and Immunotoxins","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T12477","display_name":"Toxin Mechanisms and Immunotoxins","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"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/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9966999888420105,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9965000152587891,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pseudomonas-exotoxin","display_name":"Pseudomonas exotoxin","score":0.7238869667053223},{"id":"https://openalex.org/keywords/nad-kinase","display_name":"NAD+ kinase","score":0.7195847630500793},{"id":"https://openalex.org/keywords/adp-ribosylation","display_name":"ADP-ribosylation","score":0.7150522470474243},{"id":"https://openalex.org/keywords/histidine","display_name":"Histidine","score":0.686118483543396},{"id":"https://openalex.org/keywords/elongation-factor","display_name":"Elongation factor","score":0.6394293904304504},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5425567626953125},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36461007595062256},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.30267444252967834},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.17561247944831848},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.11100843548774719}],"concepts":[{"id":"https://openalex.org/C182179738","wikidata":"https://www.wikidata.org/wiki/Q907386","display_name":"Pseudomonas exotoxin","level":4,"score":0.7238869667053223},{"id":"https://openalex.org/C75520062","wikidata":"https://www.wikidata.org/wiki/Q15321392","display_name":"NAD+ kinase","level":3,"score":0.7195847630500793},{"id":"https://openalex.org/C45510557","wikidata":"https://www.wikidata.org/wiki/Q61420","display_name":"ADP-ribosylation","level":4,"score":0.7150522470474243},{"id":"https://openalex.org/C2778460671","wikidata":"https://www.wikidata.org/wiki/Q485277","display_name":"Histidine","level":3,"score":0.686118483543396},{"id":"https://openalex.org/C139124968","wikidata":"https://www.wikidata.org/wiki/Q126252","display_name":"Elongation factor","level":5,"score":0.6394293904304504},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5425567626953125},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36461007595062256},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.30267444252967834},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.17561247944831848},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.11100843548774719},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.0},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.0},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C88478588","wikidata":"https://www.wikidata.org/wiki/Q42244","display_name":"Ribosome","level":4,"score":0.0}],"mesh":[{"descriptor_ui":"D000097668","descriptor_name":"Pseudomonas aeruginosa Exotoxin A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097668","descriptor_name":"Pseudomonas aeruginosa Exotoxin A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097668","descriptor_name":"Pseudomonas aeruginosa Exotoxin A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097668","descriptor_name":"Pseudomonas aeruginosa Exotoxin A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000246","descriptor_name":"Adenosine Diphosphate Ribose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000246","descriptor_name":"Adenosine Diphosphate Ribose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000246","descriptor_name":"Adenosine Diphosphate Ribose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000246","descriptor_name":"Adenosine Diphosphate Ribose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009243","descriptor_name":"NAD","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009243","descriptor_name":"NAD","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009243","descriptor_name":"NAD","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009243","descriptor_name":"NAD","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011550","descriptor_name":"Pseudomonas aeruginosa","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011550","descriptor_name":"Pseudomonas aeruginosa","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011550","descriptor_name":"Pseudomonas aeruginosa","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011550","descriptor_name":"Pseudomonas aeruginosa","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020652","descriptor_name":"Peptide Elongation Factor 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020652","descriptor_name":"Peptide Elongation Factor 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020652","descriptor_name":"Peptide Elongation Factor 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020652","descriptor_name":"Peptide Elongation Factor 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c00064","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00064","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:36802593","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36802593","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,"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":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10015456","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10015456","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10015456/pdf/ci3c00064.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:DiVA.org:kau-93969","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-93969","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c00064","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00064","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.47999998927116394,"display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G4098624764","display_name":null,"funder_award_id":"2019-3684","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"}],"funders":[{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"},{"id":"https://openalex.org/F4320323421","display_name":"G\u00f6teborgs Universitet","ror":"https://ror.org/01tm6cn81"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W12119413","https://openalex.org/W27727037","https://openalex.org/W137943344","https://openalex.org/W1523445848","https://openalex.org/W1567594253","https://openalex.org/W1606158156","https://openalex.org/W1738289412","https://openalex.org/W1826970286","https://openalex.org/W1967621297","https://openalex.org/W1971953906","https://openalex.org/W1976499671","https://openalex.org/W1978611087","https://openalex.org/W1994108832","https://openalex.org/W2005263692","https://openalex.org/W2005393891","https://openalex.org/W2009720336","https://openalex.org/W2031168104","https://openalex.org/W2035092698","https://openalex.org/W2035687084","https://openalex.org/W2042711924","https://openalex.org/W2061004527","https://openalex.org/W2063480486","https://openalex.org/W2066565322","https://openalex.org/W2071605567","https://openalex.org/W2076052138","https://openalex.org/W2086634221","https://openalex.org/W2090594088","https://openalex.org/W2092232646","https://openalex.org/W2103880092","https://openalex.org/W2108627006","https://openalex.org/W2114389798","https://openalex.org/W2116385293","https://openalex.org/W2117512623","https://openalex.org/W2129153475","https://openalex.org/W2141721513","https://openalex.org/W2149353640","https://openalex.org/W2153228625","https://openalex.org/W2154792548","https://openalex.org/W2163310820","https://openalex.org/W2171783362","https://openalex.org/W2514672036","https://openalex.org/W2808959079","https://openalex.org/W3167019654","https://openalex.org/W4250250802"],"related_works":["https://openalex.org/W4229933515","https://openalex.org/W2342819311","https://openalex.org/W4388303003","https://openalex.org/W2021072729","https://openalex.org/W3138133458","https://openalex.org/W2027866389","https://openalex.org/W1759444849","https://openalex.org/W971408765","https://openalex.org/W300491742","https://openalex.org/W2077897771"],"abstract_inverted_index":{"Exotoxin":[0],"A":[1,13],"(ETA)":[2],"is":[3,18,176],"an":[4,62],"extracellular":[5],"secreted":[6],"toxin":[7],"and":[8,14,47,113,117,122,175,191,197,207],"a":[9,28,169,178],"single-chain":[10],"polypeptide":[11],"with":[12,99,107,139,211],"B":[15],"fragments":[16],"that":[17,55,129,163,201],"produced":[19],"by":[20,69],"Pseudomonas":[21],"aeruginosa.":[22],"It":[23],"catalyzes":[24],"the":[25,42,45,48,56,66,70,87,97,104,120,143,148,152,182,205,209,216],"ADP-ribosylation":[26,67],"of":[27,44,50,59,89,103,145,151,184,187,189],"post-translationally":[29],"modified":[30],"histidine":[31,93,123,165],"(diphthamide)":[32],"on":[33,96,172],"eukaryotic":[34],"elongation":[35],"factor":[36],"2":[37],"(eEF2),":[38],"which":[39],"results":[40],"in":[41,65,78,94,119,137,156,166],"inactivation":[43],"latter":[46],"inhibition":[49],"protein":[51],"biosynthesis.":[52],"Studies":[53],"show":[54,162],"imidazole":[57,154],"ring":[58,155],"diphthamide":[60,90,121,153],"plays":[61],"important":[63],"role":[64,88],"catalyzed":[68],"toxin.":[71],"In":[72],"this":[73],"work,":[74],"we":[75],"employ":[76],"different":[77,109,213],"silico":[79],"molecular":[80],"dynamics":[81],"(MD)":[82],"simulation":[83],"approaches":[84],"to":[85,132,147],"understand":[86],"versus":[91],"unmodified":[92,164,202],"eEF2":[95,157,167],"interaction":[98],"ETA.":[100],"Crystal":[101],"structures":[102],"eEF2\u2013ETA":[105],"complexes":[106,199],"three":[108],"ligands":[110,214],"NAD+,":[111,195],"ADP-ribose,":[112],"\u03b2TAD":[114],"were":[115],"selected":[116],"compared":[118],"containing":[124],"systems.":[125],"The":[126],"study":[127],"shows":[128],"NAD+":[130],"bound":[131],"ETA":[133,173],"remains":[134],"very":[135],"stable":[136],"comparison":[138],"other":[140],"ligands,":[141],"enabling":[142],"transfer":[144],"ADP-ribose":[146,198],"N3":[149],"atom":[150],"during":[158],"ribosylation.":[159],"We":[160],"also":[161],"has":[168],"negative":[170],"impact":[171],"binding":[174],"not":[177],"suitable":[179],"target":[180],"for":[181,194],"attachment":[183],"ADP-ribose.":[185],"Analyzing":[186],"radius":[188],"gyration":[190],"COM":[192],"distances":[193],"\u03b2TAD,":[196],"revealed":[200],"His":[203],"affects":[204],"structure":[206],"destabilizes":[208],"complex":[210],"all":[212],"throughout":[215],"MD":[217],"simulations.":[218]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}