{"id":"https://openalex.org/W3014500224","doi":"https://doi.org/10.1021/acs.jcim.0c00086","title":"Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity","display_name":"Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity","publication_year":2020,"publication_date":"2020-04-01","ids":{"openalex":"https://openalex.org/W3014500224","doi":"https://doi.org/10.1021/acs.jcim.0c00086","mag":"3014500224","pmid":"https://pubmed.ncbi.nlm.nih.gov/32233488"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00086","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00086","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":null,"license_id":null,"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":"green","oa_url":"https://portal.findresearcher.sdu.dk/files/170028542/Modeling_the_sterol_binding_domain_of_Aster.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5032192155","display_name":"Laust Moesgaard","orcid":"https://orcid.org/0000-0002-5509-9832"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Laust Moesgaard","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083349108","display_name":"Peter Reinholdt","orcid":"https://orcid.org/0000-0003-2406-700X"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Peter Reinholdt","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark"],"raw_orcid":"https://orcid.org/0000-0003-2406-700X","affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090901298","display_name":"Daniel W\u00fcstner","orcid":"https://orcid.org/0000-0003-4995-9709"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Daniel W\u00fcstner","raw_affiliation_strings":["Department of Biochemistry and Molecular Biology, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark"],"raw_orcid":"https://orcid.org/0000-0003-4995-9709","affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Molecular Biology, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091476336","display_name":"Jacob Kongsted","orcid":"https://orcid.org/0000-0002-7725-2164"},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"Jacob Kongsted","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark"],"raw_orcid":"https://orcid.org/0000-0002-7725-2164","affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK\u22125230 Odense M, Denmark","institution_ids":["https://openalex.org/I177969490"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5091476336"],"corresponding_institution_ids":["https://openalex.org/I177969490"],"apc_list":null,"apc_paid":null,"fwci":0.3334,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.56396809,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"60","issue":"4","first_page":"2268","last_page":"2281"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9986000061035156,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9986000061035156,"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/T10423","display_name":"Neurobiology and Insect Physiology Research","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9879999756813049,"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/sterol","display_name":"Sterol","score":0.6914830803871155},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.5633875727653503},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4497808516025543},{"id":"https://openalex.org/keywords/advanced-spaceborne-thermal-emission-and-reflection-radiometer","display_name":"Advanced Spaceborne Thermal Emission and Reflection Radiometer","score":0.41611388325691223},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3789774477481842},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.33168458938598633},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.24030107259750366},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22508594393730164},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.13056045770645142},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12997838854789734},{"id":"https://openalex.org/keywords/cholesterol","display_name":"Cholesterol","score":0.09424397349357605},{"id":"https://openalex.org/keywords/remote-sensing","display_name":"Remote sensing","score":0.07959824800491333}],"concepts":[{"id":"https://openalex.org/C2778718757","wikidata":"https://www.wikidata.org/wiki/Q143623","display_name":"Sterol","level":3,"score":0.6914830803871155},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.5633875727653503},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4497808516025543},{"id":"https://openalex.org/C13772937","wikidata":"https://www.wikidata.org/wiki/Q298019","display_name":"Advanced Spaceborne Thermal Emission and Reflection Radiometer","level":3,"score":0.41611388325691223},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3789774477481842},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33168458938598633},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.24030107259750366},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22508594393730164},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.13056045770645142},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12997838854789734},{"id":"https://openalex.org/C2778163477","wikidata":"https://www.wikidata.org/wiki/Q43656","display_name":"Cholesterol","level":2,"score":0.09424397349357605},{"id":"https://openalex.org/C62649853","wikidata":"https://www.wikidata.org/wiki/Q199687","display_name":"Remote sensing","level":1,"score":0.07959824800491333},{"id":"https://openalex.org/C181843262","wikidata":"https://www.wikidata.org/wiki/Q640492","display_name":"Digital elevation model","level":2,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002784","descriptor_name":"Cholesterol","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002784","descriptor_name":"Cholesterol","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002784","descriptor_name":"Cholesterol","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004721","descriptor_name":"Endoplasmic Reticulum","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004721","descriptor_name":"Endoplasmic Reticulum","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004721","descriptor_name":"Endoplasmic Reticulum","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013261","descriptor_name":"Sterols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013261","descriptor_name":"Sterols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013261","descriptor_name":"Sterols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c00086","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00086","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:32233488","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32233488","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:sdu.dk:openaire/16391d31-55f1-4693-91eb-10ccd91f46bd","is_oa":true,"landing_page_url":"https://portal.findresearcher.sdu.dk/da/publications/16391d31-55f1-4693-91eb-10ccd91f46bd","pdf_url":"https://portal.findresearcher.sdu.dk/files/170028542/Modeling_the_sterol_binding_domain_of_Aster.pdf","source":{"id":"https://openalex.org/S4306400423","display_name":"University of Southern Denmark Research Portal (University of Southern Denmark)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177969490","host_organization_name":"University of Southern Denmark","host_organization_lineage":["https://openalex.org/I177969490"],"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":"Moesgaard, L, Reinholdt, P, W\u00fcstner, D & Kongsted, J 2020, 'Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity', Journal of Chemical Information and Modeling, vol. 60, no. 4, pp. 2268-2281. https://doi.org/10.1021/acs.jcim.0c00086","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:oai:sdu.dk:openaire/16391d31-55f1-4693-91eb-10ccd91f46bd","is_oa":true,"landing_page_url":"https://portal.findresearcher.sdu.dk/da/publications/16391d31-55f1-4693-91eb-10ccd91f46bd","pdf_url":"https://portal.findresearcher.sdu.dk/files/170028542/Modeling_the_sterol_binding_domain_of_Aster.pdf","source":{"id":"https://openalex.org/S4306400423","display_name":"University of Southern Denmark Research Portal (University of Southern Denmark)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177969490","host_organization_name":"University of Southern Denmark","host_organization_lineage":["https://openalex.org/I177969490"],"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":"Moesgaard, L, Reinholdt, P, W\u00fcstner, D & Kongsted, J 2020, 'Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity', Journal of Chemical Information and Modeling, vol. 60, no. 4, pp. 2268-2281. https://doi.org/10.1021/acs.jcim.0c00086","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"score":0.7699999809265137,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G3345895242","display_name":null,"funder_award_id":"H2020-MSCA","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G3545458060","display_name":null,"funder_award_id":"765739","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G535672337","display_name":null,"funder_award_id":"DFF-7014-00050B","funder_id":"https://openalex.org/F4320322928","funder_display_name":"Danmarks Frie Forskningsfond"},{"id":"https://openalex.org/G5953591047","display_name":null,"funder_award_id":"7014-00050B","funder_id":"https://openalex.org/F4320310485","funder_display_name":"Natur og Univers, Det Frie Forskningsr\u00e5d"},{"id":"https://openalex.org/G6269710885","display_name":null,"funder_award_id":"7014-00050B","funder_id":"https://openalex.org/F4320322928","funder_display_name":"Danmarks Frie Forskningsfond"},{"id":"https://openalex.org/G7147191618","display_name":null,"funder_award_id":"H2020-MSCA-ITN-2017","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G7984235579","display_name":null,"funder_award_id":"H2020-MSCA-ITN","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320310485","display_name":"Natur og Univers, Det Frie Forskningsr\u00e5d","ror":"https://ror.org/03ge1nb22"},{"id":"https://openalex.org/F4320322928","display_name":"Danmarks Frie Forskningsfond","ror":"https://ror.org/02sptwz63"},{"id":"https://openalex.org/F4320322975","display_name":"Danish e-Infrastructure Cooperation","ror":"https://ror.org/03ge1nb22"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3014500224.pdf","grobid_xml":"https://content.openalex.org/works/W3014500224.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W279113478","https://openalex.org/W1916516745","https://openalex.org/W1968984443","https://openalex.org/W1975580333","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1985588649","https://openalex.org/W1991275421","https://openalex.org/W1994941561","https://openalex.org/W2003530350","https://openalex.org/W2007787730","https://openalex.org/W2013754612","https://openalex.org/W2035266068","https://openalex.org/W2039327482","https://openalex.org/W2050734529","https://openalex.org/W2054103452","https://openalex.org/W2067174909","https://openalex.org/W2095976745","https://openalex.org/W2106140689","https://openalex.org/W2109188234","https://openalex.org/W2147993766","https://openalex.org/W2149801992","https://openalex.org/W2161628849","https://openalex.org/W2186229763","https://openalex.org/W2271981665","https://openalex.org/W2312634253","https://openalex.org/W2320257676","https://openalex.org/W2326498796","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2404280981","https://openalex.org/W2411304834","https://openalex.org/W2415778954","https://openalex.org/W2776885301","https://openalex.org/W2783351753","https://openalex.org/W2783556487","https://openalex.org/W2786758259","https://openalex.org/W2787879899","https://openalex.org/W2788633957","https://openalex.org/W2891007226","https://openalex.org/W2899729342","https://openalex.org/W2900182380","https://openalex.org/W2973648545","https://openalex.org/W2984012077","https://openalex.org/W2991704999","https://openalex.org/W4255677297"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"Intracellular":[0],"transport":[1],"of":[2,31,42,60,77,101,119,122,131,137,148,164,198,209,244],"cholesterol":[3],"and":[4,51,92,134,240],"related":[5],"sterols":[6,124,133],"relies":[7],"to":[8,27,63,125,184,188,202],"a":[9,58,112,157,206,233],"large":[10,207],"degree":[11],"on":[12,83,94],"nonvesicular":[13,43],"mechanisms,":[14],"which":[15,230],"are":[16],"only":[17],"partly":[18],"understood":[19],"at":[20,161],"the":[21,28,47,65,88,99,115,129,132,135,162,165,189,196,213,242],"molecular":[22,66,210,225,235],"level.":[23],"Aster":[24,214],"proteins":[25,34],"belonging":[26],"Lam":[29],"family":[30],"sterol":[32,44,69,174,238],"transfer":[33],"have":[35],"recently":[36],"been":[37],"identified":[38,143,156],"as":[39,71,73,144,168],"important":[40,170],"catalysts":[41],"exchange":[45],"between":[46],"plasma":[48],"membrane":[49],"(PM)":[50],"endoplasmic":[52],"reticulum":[53],"(ER).":[54],"Here,":[55],"we":[56,231],"used":[57],"range":[59],"computational":[61],"tools":[62],"study":[64,80],"mechanisms":[67],"underlying":[68],"binding":[70,120,166],"well":[72],"multisterol":[74],"ligand":[75,149],"specificity":[76],"Aster-A.":[78,126],"Our":[79],"focused":[81],"primarily":[82],"gaining":[84],"atomistic":[85],"insight":[86],"into":[87],"bound":[89],"ligand-protein":[90],"complex":[91],"was,":[93],"this":[95,192,247],"basis,":[96],"performed":[97],"in":[98,212,246],"absence":[100],"any":[102],"membrane.":[103],"Molecular":[104],"mechanics":[105],"Poisson-Boltzmann":[106],"surface":[107],"area":[108],"(MM-PBSA)":[109],"calculations":[110],"provide":[111],"rationale":[113],"for":[114,173,237],"experimentally":[116],"found":[117,183,201],"ranking":[118],"affinities":[121],"various":[123],"In":[127,194],"particular,":[128],"polarity":[130],"length":[136],"their":[138],"alkyl":[139],"chain":[140],"could":[141],"be":[142,203],"being":[145],"critical":[146],"determinants":[147],"affinity.":[150],"A":[151],"Gibbs":[152],"free":[153],"energy":[154],"decomposition":[155],"charged":[158],"residue,":[159],"Glu444,":[160],"base":[163],"pose":[167],"an":[169],"control":[171],"point":[172],"binding.":[175],"Removing":[176],"its":[177],"net":[178],"charge":[179],"via":[180],"protonation":[181,197],"was":[182,200,218],"cause":[185],"significant":[186],"changes":[187],"environment":[190],"surrounding":[191],"residue.":[193],"addition,":[195],"Glu444":[199,245],"paralleled":[204],"by":[205,220,229],"redistribution":[208],"flexibility":[211],"domain.":[215],"This":[216],"finding":[217],"supplemented":[219],"multiple":[221],"branched":[222],"adaptive":[223],"steered":[224],"dynamics":[226],"(MB-ASMD)":[227],"simulations":[228],"defined":[232],"possible":[234],"path":[236],"release":[239],"demonstrated":[241],"importance":[243],"process.":[248]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1}],"updated_date":"2026-06-02T09:04:35.204637","created_date":"2025-10-10T00:00:00"}
