{"id":"https://openalex.org/W4361292990","doi":"https://doi.org/10.1021/acs.jcim.2c01595","title":"Structure Determination of Challenging Protein\u2013Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations","display_name":"Structure Determination of Challenging Protein\u2013Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations","publication_year":2023,"publication_date":"2023-03-29","ids":{"openalex":"https://openalex.org/W4361292990","doi":"https://doi.org/10.1021/acs.jcim.2c01595","pmid":"https://pubmed.ncbi.nlm.nih.gov/36988562"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01595","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01595","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://pmc.ncbi.nlm.nih.gov/articles/PMC10150588/pdf/nihms-1891145.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082115478","display_name":"Arup Mondal","orcid":"https://orcid.org/0000-0002-8970-3380"},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arup Mondal","raw_affiliation_strings":["The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"],"affiliations":[{"raw_affiliation_string":"The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020409015","display_name":"G.V.T. Swapna","orcid":"https://orcid.org/0000-0001-9342-2525"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"G.V.T. Swapna","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","institution_ids":["https://openalex.org/I165799507"]},{"raw_affiliation_string":"Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103518251","display_name":"Mar\u00eda M. L\u00f3pez","orcid":null},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Maria M. Lopez","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034361063","display_name":"Laura Klang","orcid":"https://orcid.org/0000-0003-0640-7664"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Laura Klang","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031708160","display_name":"Jingzhou Hao","orcid":"https://orcid.org/0000-0002-0787-5980"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jingzhou Hao","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102020486","display_name":"Li-Chung Ma","orcid":null},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"LiChung Ma","raw_affiliation_strings":["Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077373617","display_name":"Monica J. Roth","orcid":"https://orcid.org/0000-0002-2219-0402"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Monica J. Roth","raw_affiliation_strings":["Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091026686","display_name":"G.T. Montelione","orcid":"https://orcid.org/0000-0002-9440-3059"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gaetano T. Montelione","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063704705","display_name":"Alberto P\u00e9rez","orcid":"https://orcid.org/0000-0002-5054-5338"},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alberto Perez","raw_affiliation_strings":["The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"],"affiliations":[{"raw_affiliation_string":"The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5063704705","https://openalex.org/A5077373617","https://openalex.org/A5091026686"],"corresponding_institution_ids":["https://openalex.org/I102322142","https://openalex.org/I165799507","https://openalex.org/I33213144"],"apc_list":null,"apc_paid":null,"fwci":3.3342,"has_fulltext":true,"cited_by_count":25,"citation_normalized_percentile":{"value":0.92436692,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"7","first_page":"2058","last_page":"2072"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":1.0,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9984999895095825,"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"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9983000159263611,"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/allosteric-regulation","display_name":"Allosteric regulation","score":0.73203045129776},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.6165289282798767},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6097429394721985},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.6095974445343018},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5664682388305664},{"id":"https://openalex.org/keywords/folding","display_name":"Folding (DSP implementation)","score":0.49338236451148987},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.4826357960700989},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance-spectroscopy","display_name":"Nuclear magnetic resonance spectroscopy","score":0.4792606830596924},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.45120537281036377},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.44503533840179443},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.4326850473880768},{"id":"https://openalex.org/keywords/protein-folding","display_name":"Protein folding","score":0.41743752360343933},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.40050411224365234},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.28919854760169983},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2782366871833801},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.18845009803771973},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.18705710768699646},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16828125715255737}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.73203045129776},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.6165289282798767},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6097429394721985},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.6095974445343018},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5664682388305664},{"id":"https://openalex.org/C2776545253","wikidata":"https://www.wikidata.org/wiki/Q5464292","display_name":"Folding (DSP implementation)","level":2,"score":0.49338236451148987},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.4826357960700989},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.4792606830596924},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.45120537281036377},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.44503533840179443},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.4326850473880768},{"id":"https://openalex.org/C204328495","wikidata":"https://www.wikidata.org/wiki/Q847556","display_name":"Protein folding","level":2,"score":0.41743752360343933},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.40050411224365234},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.28919854760169983},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2782366871833801},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.18845009803771973},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.18705710768699646},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16828125715255737},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","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":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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","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.2c01595","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01595","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:36988562","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36988562","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:10150588","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10150588","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10150588/pdf/nihms-1891145.pdf","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:10150588","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10150588","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10150588/pdf/nihms-1891145.pdf","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1590646472","display_name":null,"funder_award_id":"R35 GM122518","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G2194660471","display_name":null,"funder_award_id":"AWD11297","funder_id":"https://openalex.org/F4320306095","funder_display_name":"American Cancer Society"},{"id":"https://openalex.org/G491581912","display_name":null,"funder_award_id":"R01 GM120574","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G5362398012","display_name":null,"funder_award_id":"R35 GM141818","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G6299196555","display_name":null,"funder_award_id":"R01 GM120574","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G6345853531","display_name":null,"funder_award_id":"unknown","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G6560348784","display_name":null,"funder_award_id":"GM01432","funder_id":"https://openalex.org/F4320306095","funder_display_name":"American Cancer Society"},{"id":"https://openalex.org/G6667604728","display_name":null,"funder_award_id":"R35 GM122518","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306095","display_name":"American Cancer Society","ror":"https://ror.org/02e463172"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4361292990.pdf"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W130268435","https://openalex.org/W190397328","https://openalex.org/W1821081513","https://openalex.org/W2018410079","https://openalex.org/W2040809566","https://openalex.org/W2053538195","https://openalex.org/W2064897513","https://openalex.org/W2089201024","https://openalex.org/W2093482724","https://openalex.org/W2108554529","https://openalex.org/W2112418305","https://openalex.org/W2122675979","https://openalex.org/W2124839856","https://openalex.org/W2128712095","https://openalex.org/W2137167381","https://openalex.org/W2144288821","https://openalex.org/W2147988069","https://openalex.org/W2151950834","https://openalex.org/W2153983456","https://openalex.org/W2158349714","https://openalex.org/W2167732604","https://openalex.org/W2277366394","https://openalex.org/W2281722953","https://openalex.org/W2329540625","https://openalex.org/W2329582709","https://openalex.org/W2332712348","https://openalex.org/W2404280981","https://openalex.org/W2411888430","https://openalex.org/W2511993742","https://openalex.org/W2516527635","https://openalex.org/W2546675038","https://openalex.org/W2564621143","https://openalex.org/W2566072464","https://openalex.org/W2618878549","https://openalex.org/W2621922190","https://openalex.org/W2746001026","https://openalex.org/W2764032733","https://openalex.org/W2770701084","https://openalex.org/W2790990664","https://openalex.org/W2899837440","https://openalex.org/W2904535843","https://openalex.org/W2911741628","https://openalex.org/W2949223833","https://openalex.org/W2949838699","https://openalex.org/W2980678340","https://openalex.org/W2991488421","https://openalex.org/W3020409391","https://openalex.org/W3054319032","https://openalex.org/W3118036451","https://openalex.org/W3131478173","https://openalex.org/W3177828909","https://openalex.org/W3186179742","https://openalex.org/W3186381913","https://openalex.org/W3202105508","https://openalex.org/W3215998770","https://openalex.org/W4220887281","https://openalex.org/W4229743141","https://openalex.org/W4255754208","https://openalex.org/W4281790889","https://openalex.org/W4310159409","https://openalex.org/W4312065672"],"related_works":["https://openalex.org/W2260493136","https://openalex.org/W2113188411","https://openalex.org/W4210423528","https://openalex.org/W2976965029","https://openalex.org/W2023600921","https://openalex.org/W2382178265","https://openalex.org/W2055827177","https://openalex.org/W2072666835","https://openalex.org/W4248706500","https://openalex.org/W2939859775"],"abstract_inverted_index":{"Intrinsically":[0],"disordered":[1],"regions":[2],"of":[3,14,21,29,54,77,89,189,191,224,249],"proteins":[4],"often":[5],"mediate":[6],"important":[7],"protein-protein":[8],"interactions.":[9],"However,":[10,195],"the":[11,19,26,52,60,73,98,105,111,124,130,187,246],"folding-upon-binding":[12],"nature":[13],"many":[15],"polypeptide-protein":[16],"interactions":[17],"limits":[18],"ability":[20],"modeling":[22],"tools":[23],"to":[24,50,68],"predict":[25],"three-dimensional":[27],"structures":[28,53,154,188,248],"such":[30],"complexes.":[31,56,194],"To":[32],"address":[33],"this":[34],"problem,":[35],"we":[36,58],"have":[37],"taken":[38],"a":[39,86,127,217],"tandem":[40],"approach":[41,132,167,215],"combining":[42],"NMR":[43,166,214],"chemical":[44,145,172],"shift":[45,146,173],"data":[46,174],"and":[47,79,110,121,137,252],"molecular":[48],"simulations":[49],"determine":[51],"peptide-protein":[55,193,250],"Here,":[57],"use":[59],"MELD":[61,164,203,212],"(Modeling":[62],"Employing":[63],"Limited":[64],"Data)":[65],"technique":[66],"applied":[67],"polypeptide":[69,112],"complexes":[70,226,251],"formed":[71],"with":[72,151,238],"extraterminal":[74,80],"domain":[75,81],"(ET)":[76],"bromo":[78],"(BET)":[82],"proteins,":[83],"which":[84,233],"exhibit":[85],"high":[87],"degree":[88],"binding":[90,99,113,138,181,208,255],"plasticity.":[91],"This":[92],"system":[93],"is":[94],"particularly":[95],"challenging":[96],"as":[97],"process":[100],"includes":[101],"allosteric":[102],"changes":[103],"across":[104],"ET":[106],"receptor":[107,143],"upon":[108,230],"binding,":[109],"partners":[114],"can":[115,198,204],"adopt":[116],"different":[117],"conformations":[118,136],"(e.g.,":[119],"helices":[120],"hairpins)":[122],"in":[123,148],"complex.":[125],"In":[126],"blind":[128],"study,":[129],"new":[131,219],"successfully":[133,185,236],"modeled":[134,237],"bound-state":[135],"poses,":[139],"using":[140],"only":[141],"protein":[142],"backbone":[144],"data,":[147],"excellent":[149],"agreement":[150],"experimentally":[152],"determined":[153],"for":[155,175,221],"moderately":[156],"tight":[157],"(<i>K</i><sub>d</sub>":[158,177],"\u223c100":[159],"nM)":[160],"binders.":[161],"The":[162,210],"hybrid":[163,211],"+":[165,213],"required":[168],"additional":[169],"peptide":[170,180,201],"ligand":[171],"weaker":[176],"\u223c250":[178],"\u03bcM)":[179],"partners.":[182],"AlphaFold":[183,197],"also":[184],"predicts":[186],"some":[190],"these":[192],"whereas":[196],"provide":[199],"qualitative":[200],"rankings,":[202],"directly":[205],"estimate":[206],"relative":[207,254],"affinities.":[209,256],"offers":[216],"powerful":[218],"tool":[220],"structural":[222],"analysis":[223],"protein-polypeptide":[225],"involving":[227],"disorder-to-order":[228],"transitions":[229],"complex":[231,241],"formation,":[232],"are":[234],"not":[235],"most":[239],"other":[240],"prediction":[242],"methods,":[243],"providing":[244],"both":[245],"3D":[247],"their":[253]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3}],"updated_date":"2026-04-15T08:11:43.952461","created_date":"2025-10-10T00:00:00"}
