{"id":"https://openalex.org/W4410433498","doi":"https://doi.org/10.1021/acs.jcim.5c00772","title":"Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin\u2013Receptor Interface","display_name":"Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin\u2013Receptor Interface","publication_year":2025,"publication_date":"2025-05-16","ids":{"openalex":"https://openalex.org/W4410433498","doi":"https://doi.org/10.1021/acs.jcim.5c00772","pmid":"https://pubmed.ncbi.nlm.nih.gov/40377946"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00772","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00772","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.5c00772","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010336486","display_name":"Yevgen P. Yurenko","orcid":"https://orcid.org/0000-0003-3925-0384"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Yevgen P. Yurenko","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049245902","display_name":"Anja Mu\u017edalo","orcid":"https://orcid.org/0000-0002-5683-7155"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Anja Mu\u017edalo","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077468072","display_name":"Michaela \u010cernekov\u00e1","orcid":"https://orcid.org/0000-0003-2213-9671"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Michaela \u010cernekov\u00e1","raw_affiliation_strings":["Department of Physical Chemistry, University of Chemistry and Technology, Technick\u00e1 5, 166 28 Prague 6, Czech Republic","Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, University of Chemistry and Technology, Technick\u00e1 5, 166 28 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I9073902"]},{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045279635","display_name":"Adam Pecina","orcid":"https://orcid.org/0000-0003-3890-7831"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Adam Pecina","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077419236","display_name":"Jan \u0158ez\u00e1\u010d","orcid":"https://orcid.org/0000-0001-6849-7314"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jan \u0158ez\u00e1\u010d","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044807005","display_name":"Jind\u0159ich Fanfrl\u00edk","orcid":"https://orcid.org/0000-0002-1257-1201"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jind\u0159ich Fanfrl\u00edk","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064220061","display_name":"Lenka \u017d\u00e1kov\u00e1","orcid":"https://orcid.org/0000-0001-6439-2574"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Lenka \u017d\u00e1kov\u00e1","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004481123","display_name":"Ji\u0159\u0131\u0301 Jir\u00e1\u010dek","orcid":"https://orcid.org/0000-0003-3848-2773"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ji\u0159\u00ed Jir\u00e1\u010dek","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072599310","display_name":"Martin Lep\u0161\u0131\u0301k","orcid":"https://orcid.org/0000-0003-2607-8132"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Martin Lep\u0161\u00edk","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n\u00e1m\u011bst\u00ed 542/2, 166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5072599310"],"corresponding_institution_ids":["https://openalex.org/I4210145889"],"apc_list":null,"apc_paid":null,"fwci":1.6414,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.84533219,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"65","issue":"11","first_page":"5690","last_page":"5705"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9987000226974487,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9983999729156494,"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/interface","display_name":"Interface (matter)","score":0.5175204277038574},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5121023654937744},{"id":"https://openalex.org/keywords/residue","display_name":"Residue (chemistry)","score":0.5095325112342834},{"id":"https://openalex.org/keywords/insulin","display_name":"Insulin","score":0.45698171854019165},{"id":"https://openalex.org/keywords/insulin-receptor","display_name":"Insulin receptor","score":0.43085628747940063},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.38005316257476807},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3725241422653198},{"id":"https://openalex.org/keywords/insulin-resistance","display_name":"Insulin resistance","score":0.19037464261054993},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16771981120109558},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15838369727134705},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.1093747615814209},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.08836105465888977}],"concepts":[{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5175204277038574},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5121023654937744},{"id":"https://openalex.org/C2781338088","wikidata":"https://www.wikidata.org/wiki/Q903495","display_name":"Residue (chemistry)","level":2,"score":0.5095325112342834},{"id":"https://openalex.org/C2779306644","wikidata":"https://www.wikidata.org/wiki/Q2002370","display_name":"Insulin","level":2,"score":0.45698171854019165},{"id":"https://openalex.org/C112446052","wikidata":"https://www.wikidata.org/wiki/Q422579","display_name":"Insulin receptor","level":4,"score":0.43085628747940063},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38005316257476807},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3725241422653198},{"id":"https://openalex.org/C2777391703","wikidata":"https://www.wikidata.org/wiki/Q1053470","display_name":"Insulin resistance","level":3,"score":0.19037464261054993},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16771981120109558},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15838369727134705},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.1093747615814209},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.08836105465888977},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0}],"mesh":[{"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007328","descriptor_name":"Insulin","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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011972","descriptor_name":"Receptor, Insulin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":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":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c00772","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00772","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:40377946","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40377946","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:12152935","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12152935","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 Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c00772","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00772","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/2","display_name":"Zero hunger","score":0.46000000834465027}],"awards":[{"id":"https://openalex.org/G3551217693","display_name":null,"funder_award_id":"23-06755S","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"},{"id":"https://openalex.org/G3861157076","display_name":null,"funder_award_id":"22-17978S","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"},{"id":"https://openalex.org/G5093457562","display_name":null,"funder_award_id":"RVO 61388963","funder_id":"https://openalex.org/F4320335457","funder_display_name":"\u00dastav organick\u00e9 chemie a biochemie Akademie v\u011bd \u010cesk\u00e9 republiky"},{"id":"https://openalex.org/G7927894235","display_name":null,"funder_award_id":"CZ.02.1.01/0.0/0.0/16_019/0000729","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"}],"funders":[{"id":"https://openalex.org/F4320321006","display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","ror":"https://ror.org/01pv73b02"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320335457","display_name":"\u00dastav organick\u00e9 chemie a biochemie Akademie v\u011bd \u010cesk\u00e9 republiky","ror":"https://ror.org/04nfjn472"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W1822043635","https://openalex.org/W1980374511","https://openalex.org/W1986536315","https://openalex.org/W1988091937","https://openalex.org/W1991710558","https://openalex.org/W2009453211","https://openalex.org/W2019574809","https://openalex.org/W2023271753","https://openalex.org/W2032853185","https://openalex.org/W2035266068","https://openalex.org/W2055563809","https://openalex.org/W2057477511","https://openalex.org/W2069123478","https://openalex.org/W2072256473","https://openalex.org/W2092157292","https://openalex.org/W2103463892","https://openalex.org/W2122125573","https://openalex.org/W2143981217","https://openalex.org/W2171268876","https://openalex.org/W2262253939","https://openalex.org/W2289855849","https://openalex.org/W2291907459","https://openalex.org/W2323519269","https://openalex.org/W2328833755","https://openalex.org/W2335804930","https://openalex.org/W2337403656","https://openalex.org/W2404280981","https://openalex.org/W2470899874","https://openalex.org/W2510867035","https://openalex.org/W2630248196","https://openalex.org/W2770938724","https://openalex.org/W2789212851","https://openalex.org/W2883818121","https://openalex.org/W2884183304","https://openalex.org/W2890948746","https://openalex.org/W2896651691","https://openalex.org/W2899279414","https://openalex.org/W2908087786","https://openalex.org/W2911615806","https://openalex.org/W2966538840","https://openalex.org/W2969354416","https://openalex.org/W2982586377","https://openalex.org/W2982943795","https://openalex.org/W3004701742","https://openalex.org/W3006355685","https://openalex.org/W3008923518","https://openalex.org/W3090513030","https://openalex.org/W3111232582","https://openalex.org/W3119263526","https://openalex.org/W3132485115","https://openalex.org/W3157133607","https://openalex.org/W3162690741","https://openalex.org/W4205230099","https://openalex.org/W4220933909","https://openalex.org/W4221041961","https://openalex.org/W4221132537","https://openalex.org/W4225339739","https://openalex.org/W4283725556","https://openalex.org/W4306951892","https://openalex.org/W4323348775","https://openalex.org/W4362459067","https://openalex.org/W4388479481","https://openalex.org/W4391560080","https://openalex.org/W4399981220","https://openalex.org/W4400734331","https://openalex.org/W4401925383","https://openalex.org/W4403838002","https://openalex.org/W6906488715"],"related_works":["https://openalex.org/W2056481980","https://openalex.org/W2126342889","https://openalex.org/W2032398765","https://openalex.org/W2072278087","https://openalex.org/W2735131878","https://openalex.org/W2013332593","https://openalex.org/W2094271071","https://openalex.org/W2146323830","https://openalex.org/W3203126914","https://openalex.org/W2063331288"],"abstract_inverted_index":{"The":[0,115,173,198,225,246],"quantitative":[1],"characterization":[2],"of":[3,38,45,48,71,88,97,154,165,202,228,235,268],"residue":[4],"contributions":[5,192],"to":[6,23,35,99,144,170,240],"protein-protein":[7,90,273],"binding":[8,96],"across":[9,270],"extensive":[10],"flexible":[11,89,272],"interfaces":[12],"poses":[13],"a":[14,72,93,104,262],"significant":[15],"challenge":[16],"for":[17,42,68,85,265],"biophysical":[18,255],"computations.":[19],"It":[20],"is":[21,102,142,250,258],"attributable":[22],"the":[24,28,36,43,65,69,86,95,120,139,152,155,162,187,203,209,213,229,233,266],"inherent":[25],"imperfections":[26],"in":[27,56,64,123,157,253],"experimental":[29],"structures":[30],"themselves,":[31],"as":[32,34,261],"well":[33],"lack":[37],"reliable":[39],"computational":[40,74,248],"tools":[41],"evaluation":[44],"all":[46,161,212],"types":[47,164],"noncovalent":[49,166],"interactions.":[50,91],"This":[51,148],"study":[52],"leverages":[53],"recent":[54],"advancements":[55],"semiempirical":[57],"quantum-mechanical":[58],"and":[59,80,106,184,190,200,222,243,257],"implicit":[60],"solvent":[61],"approaches":[62],"embodied":[63],"PM6-D3H4S/COSMO2":[66,121],"method":[67,141],"development":[70],"hierarchical":[73],"protocols":[75],"encompassing":[76],"molecular":[77,125,132],"dynamics,":[78],"fragmentation,":[79],"virtual":[81,174],"glycine":[82,175],"scan":[83,176],"techniques":[84],"investigation":[87],"As":[92],"model,":[94],"insulin":[98,183,188,214],"its":[100],"receptor":[101],"selected,":[103],"complex":[105],"dynamic":[107],"process":[108],"that":[109,211],"has":[110,177,231],"been":[111,194,218],"extensively":[112],"studied":[113],"experimentally.":[114],"interaction":[116,135],"energies":[117,136],"calculated":[118],"at":[119],"level":[122],"ten":[124],"dynamics":[126],"snapshots":[127],"did":[128],"not":[129],"correlate":[130],"with":[131,168],"mechanics/generalized":[133],"Born":[134],"because":[137],"only":[138],"former":[140],"able":[143],"describe":[145],"nonadditive":[146],"effects.":[147],"became":[149],"evident":[150],"by":[151,208,220],"examination":[153],"energetics":[156],"small-model":[158],"dimers":[159],"featuring":[160],"present":[163],"interactions":[167,269],"respect":[169],"DFT-D3":[171],"calculations.":[172],"identified":[178],"15":[179,185],"hotspot":[180],"residues":[181],"on":[182,186],"receptor,":[189],"their":[191],"have":[193,216],"quantified":[195],"using":[196],"PM6-D3H4S/COSMO2.":[197],"accuracy":[199,242],"credibility":[201],"approach":[204],"are":[205],"further":[206],"supported":[207],"fact":[210],"hotspots":[215],"previously":[217],"detected":[219],"biochemical":[221],"structural":[223],"methods.":[224],"modular":[226],"nature":[227],"protocol":[230],"enabled":[232],"formulation":[234],"several":[236],"variants,":[237],"each":[238],"tailored":[239],"specific":[241],"efficiency":[244],"requirements.":[245],"developed":[247],"strategy":[249],"firmly":[251],"rooted":[252],"general":[254,263],"chemistry":[256],"thus":[259],"offered":[260],"tool":[264],"quantification":[267],"relevant":[271],"interfaces.":[274]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
