{"id":"https://openalex.org/W3168094351","doi":"https://doi.org/10.1007/s10822-021-00393-7","title":"Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study","display_name":"Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study","publication_year":2021,"publication_date":"2021-06-01","ids":{"openalex":"https://openalex.org/W3168094351","doi":"https://doi.org/10.1007/s10822-021-00393-7","mag":"3168094351","pmid":"https://pubmed.ncbi.nlm.nih.gov/34110550"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-021-00393-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00393-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00393-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"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 Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00393-7.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5079287006","display_name":"Mariangela Agamennone","orcid":"https://orcid.org/0000-0001-5198-0051"},"institutions":[{"id":"https://openalex.org/I39387349","display_name":"University of Chieti-Pescara","ror":"https://ror.org/00qjgza05","country_code":"IT","type":"education","lineage":["https://openalex.org/I39387349"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Mariangela Agamennone","raw_affiliation_strings":["Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]},{"raw_affiliation_string":"Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108167209","display_name":"Loriano Storchi","orcid":"https://orcid.org/0000-0001-5021-7759"},"institutions":[{"id":"https://openalex.org/I39387349","display_name":"University of Chieti-Pescara","ror":"https://ror.org/00qjgza05","country_code":"IT","type":"education","lineage":["https://openalex.org/I39387349"]},{"id":"https://openalex.org/I4210165610","display_name":"Molecular Discovery (United Kingdom)","ror":"https://ror.org/0576dtf44","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210165610"]}],"countries":["GB","IT"],"is_corresponding":false,"raw_author_name":"Loriano Storchi","raw_affiliation_strings":["Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","Molecular Discovery Limited, Middlesex, London, UK","Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]},{"raw_affiliation_string":"Molecular Discovery Limited, Middlesex, London, UK","institution_ids":["https://openalex.org/I4210165610"]},{"raw_affiliation_string":"Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023371737","display_name":"Alessandro Marrone","orcid":"https://orcid.org/0000-0002-8311-8172"},"institutions":[{"id":"https://openalex.org/I39387349","display_name":"University of Chieti-Pescara","ror":"https://ror.org/00qjgza05","country_code":"IT","type":"education","lineage":["https://openalex.org/I39387349"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alessandro Marrone","raw_affiliation_strings":["Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]},{"raw_affiliation_string":"Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055586463","display_name":"Roberto Paciotti","orcid":"https://orcid.org/0000-0001-5325-9452"},"institutions":[{"id":"https://openalex.org/I39387349","display_name":"University of Chieti-Pescara","ror":"https://ror.org/00qjgza05","country_code":"IT","type":"education","lineage":["https://openalex.org/I39387349"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Roberto Paciotti","raw_affiliation_strings":["Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy. r.paciotti@unich.it","Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, University \"G d'Annunzio\" of Chieti-Pescara, Chieti, Italy. r.paciotti@unich.it","institution_ids":["https://openalex.org/I39387349"]},{"raw_affiliation_string":"Department of Pharmacy, University \u201cG d\u2019Annunzio\u201d of Chieti-Pescara, Chieti, Italy","institution_ids":["https://openalex.org/I39387349"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055586463"],"corresponding_institution_ids":["https://openalex.org/I39387349"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.3253,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.55894944,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"35","issue":"6","first_page":"751","last_page":"770"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11335","display_name":"Prion Diseases and Protein Misfolding","score":0.9998999834060669,"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/T11335","display_name":"Prion Diseases and Protein Misfolding","score":0.9998999834060669,"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":0.9882000088691711,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9793000221252441,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.7116774916648865},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6114282011985779},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.543421745300293},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.5403864979743958},{"id":"https://openalex.org/keywords/aggregation-induced-emission","display_name":"Aggregation-induced emission","score":0.47019848227500916},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.46410855650901794},{"id":"https://openalex.org/keywords/surface-protein","display_name":"Surface protein","score":0.44685935974121094},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.41414570808410645},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3805404305458069},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3553345799446106},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3326264023780823},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.24488499760627747},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.20116204023361206},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19932490587234497},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.15845227241516113},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.0702839195728302}],"concepts":[{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.7116774916648865},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6114282011985779},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.543421745300293},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.5403864979743958},{"id":"https://openalex.org/C2778987444","wikidata":"https://www.wikidata.org/wiki/Q25111397","display_name":"Aggregation-induced emission","level":3,"score":0.47019848227500916},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.46410855650901794},{"id":"https://openalex.org/C3019232848","wikidata":"https://www.wikidata.org/wiki/Q29548","display_name":"Surface protein","level":2,"score":0.44685935974121094},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.41414570808410645},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3805404305458069},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3553345799446106},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3326264023780823},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.24488499760627747},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.20116204023361206},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19932490587234497},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15845227241516113},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0702839195728302},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C91881484","wikidata":"https://www.wikidata.org/wiki/Q191807","display_name":"Fluorescence","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011328","descriptor_name":"Prions","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D050505","descriptor_name":"Mutant Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050505","descriptor_name":"Mutant Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050505","descriptor_name":"Mutant Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-021-00393-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00393-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00393-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"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 Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:34110550","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34110550","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:8213589","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8213589","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-021-00393-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00393-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00393-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"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 Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8091430692","display_name":null,"funder_award_id":"(MIUR)","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"}],"funders":[{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"},{"id":"https://openalex.org/F4320323475","display_name":"Universit\u00e0 degli Studi G. d'Annunzio Chieti - Pescara","ror":"https://ror.org/00qjgza05"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3168094351.pdf","grobid_xml":"https://content.openalex.org/works/W3168094351.grobid-xml"},"referenced_works_count":88,"referenced_works":["https://openalex.org/W1509497010","https://openalex.org/W1757990252","https://openalex.org/W1874810018","https://openalex.org/W1946425924","https://openalex.org/W1947901277","https://openalex.org/W1976755187","https://openalex.org/W1979900513","https://openalex.org/W1980233706","https://openalex.org/W1991211881","https://openalex.org/W1995319721","https://openalex.org/W2003059028","https://openalex.org/W2013679718","https://openalex.org/W2015688756","https://openalex.org/W2018675827","https://openalex.org/W2019465613","https://openalex.org/W2020069228","https://openalex.org/W2023421811","https://openalex.org/W2024390270","https://openalex.org/W2025458374","https://openalex.org/W2029667189","https://openalex.org/W2033991027","https://openalex.org/W2035266068","https://openalex.org/W2037812629","https://openalex.org/W2039472949","https://openalex.org/W2042062646","https://openalex.org/W2042191064","https://openalex.org/W2045683699","https://openalex.org/W2046413244","https://openalex.org/W2047730466","https://openalex.org/W2051094394","https://openalex.org/W2051381895","https://openalex.org/W2051810912","https://openalex.org/W2054881399","https://openalex.org/W2059351862","https://openalex.org/W2064747164","https://openalex.org/W2065315415","https://openalex.org/W2066662038","https://openalex.org/W2067174909","https://openalex.org/W2076146345","https://openalex.org/W2077041316","https://openalex.org/W2078459630","https://openalex.org/W2089607910","https://openalex.org/W2093887899","https://openalex.org/W2120651604","https://openalex.org/W2128014215","https://openalex.org/W2128494706","https://openalex.org/W2128572087","https://openalex.org/W2133536284","https://openalex.org/W2133721984","https://openalex.org/W2135301408","https://openalex.org/W2136442838","https://openalex.org/W2137067600","https://openalex.org/W2140200489","https://openalex.org/W2144435948","https://openalex.org/W2147993766","https://openalex.org/W2149247478","https://openalex.org/W2154665893","https://openalex.org/W2165186407","https://openalex.org/W2165779834","https://openalex.org/W2171268876","https://openalex.org/W2234012305","https://openalex.org/W2324660492","https://openalex.org/W2343614482","https://openalex.org/W2409253248","https://openalex.org/W2410006719","https://openalex.org/W2563726795","https://openalex.org/W2588650504","https://openalex.org/W2604840146","https://openalex.org/W2613948061","https://openalex.org/W2623515628","https://openalex.org/W2774472503","https://openalex.org/W2779244596","https://openalex.org/W2780319293","https://openalex.org/W2784314698","https://openalex.org/W2790126265","https://openalex.org/W2802821141","https://openalex.org/W2898556179","https://openalex.org/W2909765671","https://openalex.org/W2913487235","https://openalex.org/W2920166961","https://openalex.org/W2924933072","https://openalex.org/W2949669744","https://openalex.org/W3009602948","https://openalex.org/W3009690250","https://openalex.org/W3033124231","https://openalex.org/W3097136679","https://openalex.org/W4252620485","https://openalex.org/W4256367673"],"related_works":["https://openalex.org/W2905356589","https://openalex.org/W2124891985","https://openalex.org/W3027876220","https://openalex.org/W2018408116","https://openalex.org/W2765760205","https://openalex.org/W1852608922","https://openalex.org/W2035899799","https://openalex.org/W3044962842","https://openalex.org/W1975172776","https://openalex.org/W2163326247"],"abstract_inverted_index":{"A":[0],"multilayered":[1],"computational":[2,53],"workflow":[3],"was":[4],"designed":[5],"to":[6,26,55,68,86,94],"identify":[7],"a":[8,62],"druggable":[9],"binding":[10,32,73,111],"site":[11],"on":[12,75],"the":[13,16,21,28,31,37,40,57,69,76,95,102,121,127,141],"surface":[14,77],"of":[15,20,30,33,39,43,61,71,78,97,101,120,140],"E200K":[17],"pathogenic":[18],"mutant":[19],"human":[22],"prion":[23],"protein,":[24],"and":[25,91,109,130],"investigate":[27],"effect":[29],"small":[34,98],"molecules":[35],"in":[36],"inhibition":[38],"early":[41,143],"aggregation":[42],"this":[44,47],"protein.":[45],"At":[46],"purpose,":[48],"we":[49],"developed":[50],"an":[51],"efficient":[52],"tool":[54],"scan":[56],"molecular":[58,99,122],"interaction":[59],"properties":[60],"whole":[63],"MD":[64,116],"trajectory,":[65],"thus":[66],"leading":[67],"characterization":[70],"plausible":[72],"regions":[74],"PrP-E200K.":[79,103],"These":[80],"structural":[81],"data":[82],"were":[83,107,113],"then":[84],"employed":[85],"drive":[87],"structure-based":[88],"virtual":[89],"screening":[90],"fragment-based":[92],"approaches":[93],"seeking":[96],"binders":[100],"Six":[104],"promising":[105],"compounds":[106],"identified,":[108],"their":[110,134],"stabilities":[112],"assessed":[114],"by":[115],"simulations.":[117],"Therefore,":[118],"analyses":[119],"electrostatic":[123],"potential":[124,135],"similarity":[125],"between":[126],"bound":[128],"complexes":[129],"unbound":[131],"protein":[132],"evidenced":[133],"activity":[136],"as":[137],"charged-based":[138],"inhibitors":[139],"PrP-E200K":[142],"aggregation.":[144]},"counts_by_year":[{"year":2022,"cited_by_count":4}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}