{"id":"https://openalex.org/W3119987963","doi":"https://doi.org/10.1021/acs.jcim.1c00029","title":"Solution-State Preorganization of Cyclic \u03b2-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2","display_name":"Solution-State Preorganization of Cyclic \u03b2-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2","publication_year":2021,"publication_date":"2021-04-27","ids":{"openalex":"https://openalex.org/W3119987963","doi":"https://doi.org/10.1021/acs.jcim.1c00029","mag":"3119987963","pmid":"https://pubmed.ncbi.nlm.nih.gov/33905247","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/9960209"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00029","doi":"https://doi.org/10.1021/acs.jcim.1c00029","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00029","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75831469df4d46ff455ab/original/solution-state-preorganization-of-cyclic-b-hairpin-ligands-determines-binding-mechanism-and-affinities-for-mdm2.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088783242","display_name":"Yunhui Ge","orcid":"https://orcid.org/0000-0002-3946-1440","observed_orcids":["https://orcid.org/0000-0002-3946-1440"]},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yunhui Ge","raw_affiliation_strings":["Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":"https://orcid.org/0000-0002-3946-1440","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100763903","display_name":"Si Zhang","orcid":"https://orcid.org/0000-0002-1164-2020","observed_orcids":["https://orcid.org/0000-0002-1164-2020"]},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Si Zhang","raw_affiliation_strings":["Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028527361","display_name":"M\u00e1t\u00e9 Erd\u00e9lyi","orcid":"https://orcid.org/0000-0003-0359-5970","observed_orcids":["https://orcid.org/0000-0003-0359-5970"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Mate Erdelyi","raw_affiliation_strings":["Department of Chemistry\u2014BMC, Uppsala University, SE-75123 Uppsala, Sweden"],"raw_orcid":"https://orcid.org/0000-0003-0359-5970","affiliations":[{"raw_affiliation_string":"Department of Chemistry\u2014BMC, Uppsala University, SE-75123 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074806960","display_name":"Vincent A. Voelz","orcid":"https://orcid.org/0000-0002-1054-2124","observed_orcids":["https://orcid.org/0000-0002-1054-2124"]},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Vincent A. Voelz","raw_affiliation_strings":["Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":"https://orcid.org/0000-0002-1054-2124","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5074806960"],"corresponding_institution_ids":["https://openalex.org/I84392919"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":0.7007,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.62407139,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"61","issue":"5","first_page":"2353","last_page":"2367"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9940999746322632,"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":0.9940999746322632,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.00430000014603138,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.0006000000284984708,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mdm2","display_name":"MDM2","score":0.8510000109672546},{"id":"https://openalex.org/keywords/p53-transactivation-domain","display_name":"p53 transactivation domain","score":0.777999997138977},{"id":"https://openalex.org/keywords/p53-mdm2-interaction","display_name":"p53-MDM2 interaction","score":0.7950000166893005},{"id":"https://openalex.org/keywords/coupled-folding-and-binding","display_name":"coupled folding and binding","score":0.7509999871253967},{"id":"https://openalex.org/keywords/conformational-selection","display_name":"conformational selection","score":0.906000018119812},{"id":"https://openalex.org/keywords/entropy-loss","display_name":"entropy loss","score":0.5389999747276306},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.8569999933242798},{"id":"https://openalex.org/keywords/binding-kinetics","display_name":"binding kinetics","score":0.671999990940094},{"id":"https://openalex.org/keywords/markov-state-models","display_name":"Markov state models","score":0.8080000281333923},{"id":"https://openalex.org/keywords/non-native-interactions","display_name":"non-native interactions","score":0.7419999837875366},{"id":"https://openalex.org/keywords/peptidomimetic-ligands","display_name":"peptidomimetic ligands","score":0.8960000276565552},{"id":"https://openalex.org/keywords/tumor-suppressor-degradation","display_name":"tumor suppressor degradation","score":0.5619999766349792}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.755386471748352},{"id":"https://openalex.org/C1292079","wikidata":"https://www.wikidata.org/wiki/Q3817769","display_name":"Transactivation","level":4,"score":0.7172414660453796},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6403839588165283},{"id":"https://openalex.org/C69308434","wikidata":"https://www.wikidata.org/wiki/Q5160266","display_name":"Conformational entropy","level":3,"score":0.5624461770057678},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.5460264682769775},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.5265819430351257},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.5040239691734314},{"id":"https://openalex.org/C2777339483","wikidata":"https://www.wikidata.org/wiki/Q647203","display_name":"Conformational change","level":2,"score":0.486814945936203},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.48483455181121826},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.4547126293182373},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.4327690899372101},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.4156315326690674},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.37851786613464355},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2174752950668335},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20845133066177368},{"id":"https://openalex.org/C86339819","wikidata":"https://www.wikidata.org/wiki/Q407384","display_name":"Transcription factor","level":3,"score":0.2035275399684906},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.11288228631019592},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10843446850776672},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.08883938193321228},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016159","descriptor_name":"Tumor Suppressor Protein p53","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051736","descriptor_name":"Proto-Oncogene Proteins c-mdm2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":8,"locations":[{"id":"doi:10.1021/acs.jcim.1c00029","doi":"https://doi.org/10.1021/acs.jcim.1c00029","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00029","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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":"doi:10.26434/chemrxiv.13500765.v3","doi":"https://doi.org/10.26434/chemrxiv.13500765.v3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.13500765.v3","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75831469df4d46ff455ab/original/solution-state-preorganization-of-cyclic-b-hairpin-ligands-determines-binding-mechanism-and-affinities-for-mdm2.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.26434/chemrxiv.13500765.v2","doi":"https://doi.org/10.26434/chemrxiv.13500765.v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.13500765.v2","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c757efbdbb898a30a3acd0/original/solution-state-preorganization-of-cyclic-b-hairpin-ligands-determines-binding-mechanism-and-affinities-for-mdm2.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.26434/chemrxiv.13500765","doi":"https://doi.org/10.26434/chemrxiv.13500765","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.13500765","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.26434/chemrxiv.13500765.v1","doi":"https://doi.org/10.26434/chemrxiv.13500765.v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.13500765.v1","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c757ad702a9bbb4918cb3a/original/solution-state-preorganization-of-cyclic-b-hairpin-ligands-determines-binding-mechanism-and-affinities-for-mdm2.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmid:33905247","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33905247","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,"listed_in":[],"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":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9960209","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC9960209/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:figshare.com:article/13500765","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/preprint/Solution-State_Preorganization_of_Cyclic_-Hairpin_Ligands_Determines_Binding_Mechanism_and_Affinities_for_MDM2/13500765","pdf_url":null,"source":{"id":"https://openalex.org/S7407051385","display_name":"Royal College of Surgeons in Ireland","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I142762351","host_organization_name":"Royal College of Surgeons in Ireland","host_organization_lineage":["https://openalex.org/I142762351"],"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":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.13500765.v3","doi":"https://doi.org/10.26434/chemrxiv.13500765.v3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.13500765.v3","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75831469df4d46ff455ab/original/solution-state-preorganization-of-cyclic-b-hairpin-ligands-determines-binding-mechanism-and-affinities-for-mdm2.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1017287825","display_name":null,"funder_award_id":"W911NF-16-2-0189","funder_id":"https://openalex.org/F4320338295","funder_display_name":"Army Research Laboratory"},{"id":"https://openalex.org/G1370295618","display_name":"Computer Cluster for Computational Biology and Biophysics","funder_award_id":"S10OD020095","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G1747845897","display_name":null,"funder_award_id":"1S10OD020095-01","funder_id":"https://openalex.org/F4320337349","funder_display_name":"NIH Office of the Director"},{"id":"https://openalex.org/G3205952835","display_name":"PARAMAGNETIC LIGAND TAGGING, A NEW TOOL IN CHEMISTRY AND BIOLOGY","funder_award_id":"2016-03602","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G4412420759","display_name":"MRI: Acquisition of a Flexible High-Performance Computing System for Data and Compute Driven Scientific Discovery","funder_award_id":"1625061","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5259331294","display_name":null,"funder_award_id":"W911NF","funder_id":"https://openalex.org/F4320338295","funder_display_name":"Army Research Laboratory"},{"id":"https://openalex.org/G5602290248","display_name":"Development of a Universal Enantioselective Halofunctionalization Strategy","funder_award_id":"2020-03431","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G6434104026","display_name":null,"funder_award_id":"2016-03602, 2020-03431","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G6868345382","display_name":null,"funder_award_id":"1625061","funder_id":"https://openalex.org/F4320312387","funder_display_name":"Temple University"},{"id":"https://openalex.org/G9000902234","display_name":"Markov State Model approaches for folding, binding and design","funder_award_id":"R01GM123296","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320312387","display_name":"Temple University","ror":"https://ror.org/00kx1jb78"},{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"},{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337349","display_name":"NIH Office of the Director","ror":"https://ror.org/00fj8a872"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320338295","display_name":"Army Research Laboratory","ror":"https://ror.org/011hc8f90"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3119987963.pdf","grobid_xml":"https://content.openalex.org/works/W3119987963.grobid-xml"},"referenced_works_count":108,"referenced_works":["https://openalex.org/W1898130445","https://openalex.org/W1967025687","https://openalex.org/W1969609139","https://openalex.org/W1971495173","https://openalex.org/W1976261939","https://openalex.org/W1979070806","https://openalex.org/W1985194484","https://openalex.org/W1989544083","https://openalex.org/W1993555435","https://openalex.org/W1994228264","https://openalex.org/W1997760180","https://openalex.org/W1997775814","https://openalex.org/W1999253307","https://openalex.org/W2001357862","https://openalex.org/W2003327089","https://openalex.org/W2004364785","https://openalex.org/W2007249806","https://openalex.org/W2016408686","https://openalex.org/W2017896410","https://openalex.org/W2024947155","https://openalex.org/W2029845173","https://openalex.org/W2032015820","https://openalex.org/W2037535298","https://openalex.org/W2038870742","https://openalex.org/W2038895523","https://openalex.org/W2040576705","https://openalex.org/W2042061022","https://openalex.org/W2042318795","https://openalex.org/W2045683699","https://openalex.org/W2052338665","https://openalex.org/W2055484248","https://openalex.org/W2056530510","https://openalex.org/W2058929577","https://openalex.org/W2067181813","https://openalex.org/W2068540815","https://openalex.org/W2070359441","https://openalex.org/W2072435450","https://openalex.org/W2076060796","https://openalex.org/W2081002480","https://openalex.org/W2082885292","https://openalex.org/W2082979850","https://openalex.org/W2084150820","https://openalex.org/W2094130001","https://openalex.org/W2097616194","https://openalex.org/W2097829485","https://openalex.org/W2099293745","https://openalex.org/W2099907467","https://openalex.org/W2107850581","https://openalex.org/W2108649505","https://openalex.org/W2119677527","https://openalex.org/W2132705825","https://openalex.org/W2136471260","https://openalex.org/W2143592395","https://openalex.org/W2147660186","https://openalex.org/W2147988069","https://openalex.org/W2147993766","https://openalex.org/W2149573413","https://openalex.org/W2151785803","https://openalex.org/W2156313302","https://openalex.org/W2160544821","https://openalex.org/W2166213130","https://openalex.org/W2168799094","https://openalex.org/W2171033030","https://openalex.org/W2207535250","https://openalex.org/W2212199746","https://openalex.org/W2226825552","https://openalex.org/W2234248612","https://openalex.org/W2312313724","https://openalex.org/W2315297180","https://openalex.org/W2339568953","https://openalex.org/W2397367200","https://openalex.org/W2398350456","https://openalex.org/W2528360488","https://openalex.org/W2570547882","https://openalex.org/W2605040111","https://openalex.org/W2618351167","https://openalex.org/W2627069205","https://openalex.org/W2746001026","https://openalex.org/W2763179715","https://openalex.org/W2764032733","https://openalex.org/W2767492466","https://openalex.org/W2781722458","https://openalex.org/W2789376169","https://openalex.org/W2790940744","https://openalex.org/W2892816095","https://openalex.org/W2895679935","https://openalex.org/W2911576286","https://openalex.org/W2943220185","https://openalex.org/W2945543430","https://openalex.org/W2956011600","https://openalex.org/W2979843516","https://openalex.org/W2991424897","https://openalex.org/W2996323385","https://openalex.org/W2998739142","https://openalex.org/W3004670928","https://openalex.org/W3100810942","https://openalex.org/W3119041016","https://openalex.org/W3137398548","https://openalex.org/W4205246014","https://openalex.org/W4233253307","https://openalex.org/W4238499005","https://openalex.org/W4238663480","https://openalex.org/W4246447715","https://openalex.org/W4252222576","https://openalex.org/W4252386822","https://openalex.org/W4252881819","https://openalex.org/W4255486780","https://openalex.org/W6632909133"],"related_works":["https://openalex.org/W2911820007","https://openalex.org/W2746001026","https://openalex.org/W1976430096","https://openalex.org/W2763179715","https://openalex.org/W2767783153","https://openalex.org/W3120012117","https://openalex.org/W3005032669","https://openalex.org/W2564621143","https://openalex.org/W2789376169","https://openalex.org/W6909107229"],"abstract_inverted_index":{"Understanding":[0],"mechanisms":[1],"of":[2,46,60,68,83,114,124,128,140,145,168,206,216,229,238,256],"protein":[3,74],"folding":[4,61,142],"and":[5,18,52,62,94,143,156,173,214,267],"binding":[6,53,72,144,154,193,234,241],"is":[7,107,194],"crucial":[8],"to":[9,28,73,88,111,134,152,211,225,235],"designing":[10],"their":[11],"molecular":[12],"function.":[13],"Molecular":[14],"dynamics":[15,40],"(MD)":[16],"simulations":[17,82],"Markov":[19,261],"state":[20],"model":[21,139],"(MSM)":[22],"approaches":[23],"provide":[24],"a":[25,58,108,136,161,243],"powerful":[26],"way":[27],"understand":[29],"complex":[30],"conformational":[31,182,244],"change":[32],"that":[33,189],"occurs":[34],"over":[35,125],"long":[36],"time":[37],"scales.":[38],"Such":[39],"are":[41,55],"important":[42],"for":[43,176],"the":[44,66,90,104,115,165,186,195],"design":[45],"therapeutic":[47,109],"peptidomimetic":[48],"ligands,":[49],"whose":[50],"affinity":[51,175],"mechanism":[54],"dictated":[56],"by":[57,185],"combination":[59],"binding.":[63],"To":[64],"examine":[65],"role":[67],"preorganization":[69,167],"in":[70,119,171,180],"peptide":[71,181],"targets,":[75],"we":[76,150,248],"performed":[77],"massively":[78],"parallel":[79],"explicit-solvent":[80],"MD":[81],"cyclic":[84,147,239,257],"\u03b2-hairpin":[85,240],"ligands":[86],"designed":[87],"mimic":[89],"p53":[91,116,230],"transactivation":[92,231],"domain":[93,232],"competitively":[95],"bind":[96],"mouse":[97],"double":[98],"minute":[99],"2":[100],"homologue":[101],"(MDM2).":[102],"Disrupting":[103],"MDM2-p53":[105],"interaction":[106],"strategy":[110],"prevent":[112],"degradation":[113],"tumor":[117],"suppressor":[118],"cancer":[120],"cells.":[121],"MSM":[122,227],"analysis":[123],"3":[126],"ms":[127],"aggregate":[129],"trajectory":[130],"data":[131],"enabled":[132],"us":[133],"build":[135],"detailed":[137,204],"mechanistic":[138],"coupled":[141],"four":[146],"peptides":[148,258],"which":[149,209],"compare":[151],"experimental":[153,220],"affinities":[155],"rates.":[157],"The":[158,200],"results":[159],"show":[160,242],"striking":[162],"relationship":[163],"between":[164],"relative":[166],"each":[169],"ligand":[170],"solution":[172],"its":[174],"MDM2.":[177],"Specifically,":[178],"changes":[179],"populations":[183],"predicted":[184],"MSMs":[187,201,237],"suggest":[188],"entropy":[190],"loss":[191],"upon":[192],"main":[196],"factor":[197],"influencing":[198],"affinity.":[199],"also":[202],"enable":[203],"examination":[205],"non-native":[207],"interactions":[208],"lead":[210],"misfolded":[212],"states":[213],"comparison":[215],"structural":[217],"ensembles":[218],"with":[219],"NMR":[221],"measurements.":[222],"In":[223],"contrast":[224],"an":[226],"study":[228],"(TAD)":[233],"MDM2,":[236],"selection":[245],"mechanism.":[246],"Finally,":[247],"make":[249],"progress":[250],"toward":[251],"predicting":[252],"accurate":[253],"off":[254],"rates":[255],"using":[259],"multiensemble":[260],"models":[262],"(MEMMs)":[263],"constructed":[264],"from":[265],"unbiased":[266],"biased":[268],"simulated":[269],"trajectories.":[270]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2021-01-18T00:00:00"}