{"id":"https://openalex.org/W3021044231","doi":"https://doi.org/10.1039/d0sc00266f","title":"Determination of protein\u2013ligand binding modes using fast multi-dimensional NMR with hyperpolarization","display_name":"Determination of protein\u2013ligand binding modes using fast multi-dimensional NMR with hyperpolarization","publication_year":2020,"publication_date":"2020-01-01","ids":{"openalex":"https://openalex.org/W3021044231","doi":"https://doi.org/10.1039/d0sc00266f","mag":"3021044231","pmid":"https://pubmed.ncbi.nlm.nih.gov/32874513","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/7441707"},"language":"en","primary_location":{"id":"doi:10.1039/d0sc00266f","doi":"https://doi.org/10.1039/d0sc00266f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d0sc00266f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2020/sc/d0sc00266f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://pubs.rsc.org/en/content/articlepdf/2020/sc/d0sc00266f","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011185656","display_name":"Yunyi Wang","orcid":"https://orcid.org/0000-0002-4033-4449","observed_orcids":["https://orcid.org/0000-0002-4033-4449"]},"institutions":[{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yunyi Wang","raw_affiliation_strings":["College Station","Department of Chemistry","Texas A&M University","USA","Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College Station","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Texas A&M University","institution_ids":["https://openalex.org/I91045830"]},{"raw_affiliation_string":"USA","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA","institution_ids":["https://openalex.org/I91045830"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100462776","display_name":"Jihyun Kim","orcid":"https://orcid.org/0000-0002-5119-6627","observed_orcids":["https://orcid.org/0000-0002-5119-6627"]},"institutions":[{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jihyun Kim","raw_affiliation_strings":["College Station","Department of Chemistry","Texas A&M University","USA","Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College Station","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Texas A&M University","institution_ids":["https://openalex.org/I91045830"]},{"raw_affiliation_string":"USA","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA","institution_ids":["https://openalex.org/I91045830"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044023506","display_name":"Christian Hilty","orcid":"https://orcid.org/0000-0003-2539-2568","observed_orcids":["https://orcid.org/0000-0003-2539-2568"]},"institutions":[{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Christian Hilty","raw_affiliation_strings":["College Station","Department of Chemistry","Texas A&M University","USA","Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA"],"raw_orcid":"https://orcid.org/0000-0003-2539-2568","affiliations":[{"raw_affiliation_string":"College Station","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Texas A&M University","institution_ids":["https://openalex.org/I91045830"]},{"raw_affiliation_string":"USA","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, TX 77843, USA","institution_ids":["https://openalex.org/I91045830"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5044023506"],"corresponding_institution_ids":["https://openalex.org/I91045830"],"apc_list":null,"apc_paid":null,"fwci":2.2907,"has_fulltext":true,"cited_by_count":33,"citation_normalized_percentile":{"value":0.88729704,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"11","issue":"23","first_page":"5935","last_page":"5943"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9535999894142151,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9535999894142151,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.01549999974668026,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.007499999832361937,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/protein-ligand-binding-mode","display_name":"protein-ligand binding mode","score":0.9150000214576721},{"id":"https://openalex.org/keywords/hyperpolarization","display_name":"hyperpolarization","score":0.8009999990463257},{"id":"https://openalex.org/keywords/multidimensional-nmr","display_name":"multidimensional NMR","score":0.9179999828338623},{"id":"https://openalex.org/keywords/intermolecular-noe","display_name":"intermolecular NOE","score":0.8100000023841858},{"id":"https://openalex.org/keywords/protein-ligand-docking","display_name":"protein-ligand docking","score":0.6370000243186951},{"id":"https://openalex.org/keywords/scoring-functions","display_name":"scoring functions","score":0.5979999899864197},{"id":"https://openalex.org/keywords/structure-elucidation","display_name":"structure elucidation","score":0.7570000290870667}],"concepts":[{"id":"https://openalex.org/C131453863","wikidata":"https://www.wikidata.org/wiki/Q1641079","display_name":"Hyperpolarization (physics)","level":3,"score":0.9361512064933777},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.6474001407623291},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6236718893051147},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5816994905471802},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.36123645305633545},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.35408443212509155},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.21765610575675964},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15635734796524048},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11393770575523376},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11356127262115479}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/d0sc00266f","doi":"https://doi.org/10.1039/d0sc00266f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d0sc00266f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2020/sc/d0sc00266f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7441707","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7441707","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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chem Sci","raw_type":"Text"},{"id":"pmid:32874513","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32874513","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":"Chemical science","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1039/d0sc00266f","doi":"https://doi.org/10.1039/d0sc00266f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d0sc00266f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2020/sc/d0sc00266f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1020944575","display_name":null,"funder_award_id":"A\u20101658","funder_id":"https://openalex.org/F4320306196","funder_display_name":"Welch Foundation"},{"id":"https://openalex.org/G2980731544","display_name":null,"funder_award_id":"1362691","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G52171380","display_name":"Characterization of Solvent-Macromolecule Interactions using Dissolution Dynamic Nuclear Polarization","funder_award_id":"1362691","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8869639668","display_name":null,"funder_award_id":"CHE-1362691","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306196","display_name":"Welch Foundation","ror":"https://ror.org/00np6vq88"},{"id":"https://openalex.org/F4320310164","display_name":"Texas A and M University","ror":"https://ror.org/01f5ytq51"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3021044231.pdf","grobid_xml":"https://content.openalex.org/works/W3021044231.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W1966456234","https://openalex.org/W1967114494","https://openalex.org/W1974050124","https://openalex.org/W1984684335","https://openalex.org/W1995655569","https://openalex.org/W2003240113","https://openalex.org/W2003820848","https://openalex.org/W2009973554","https://openalex.org/W2012840643","https://openalex.org/W2014860988","https://openalex.org/W2019388715","https://openalex.org/W2034941317","https://openalex.org/W2040157581","https://openalex.org/W2053538195","https://openalex.org/W2059900570","https://openalex.org/W2069298274","https://openalex.org/W2080096271","https://openalex.org/W2086694370","https://openalex.org/W2103089158","https://openalex.org/W2105668062","https://openalex.org/W2126559590","https://openalex.org/W2126835369","https://openalex.org/W2126947308","https://openalex.org/W2128286931","https://openalex.org/W2129416232","https://openalex.org/W2132629607","https://openalex.org/W2137824087","https://openalex.org/W2152083794","https://openalex.org/W2153983456","https://openalex.org/W2157469564","https://openalex.org/W2158180979","https://openalex.org/W2159307624","https://openalex.org/W2163135145","https://openalex.org/W2167398093","https://openalex.org/W2169058196","https://openalex.org/W2291464066","https://openalex.org/W2319543672","https://openalex.org/W2322309040","https://openalex.org/W2396717660","https://openalex.org/W2538461577","https://openalex.org/W2604689392","https://openalex.org/W2606308080","https://openalex.org/W2627048635","https://openalex.org/W2775216884","https://openalex.org/W2782205417","https://openalex.org/W2790864263","https://openalex.org/W2794320080","https://openalex.org/W2810413068","https://openalex.org/W2910219451","https://openalex.org/W2914637058","https://openalex.org/W2950909271","https://openalex.org/W2969596394","https://openalex.org/W4235101715"],"related_works":["https://openalex.org/W2914637058","https://openalex.org/W4391925122","https://openalex.org/W2902352501","https://openalex.org/W7055946076","https://openalex.org/W3123025198","https://openalex.org/W2169058196","https://openalex.org/W2081884089","https://openalex.org/W7098167092","https://openalex.org/W7048932692","https://openalex.org/W3083903924"],"abstract_inverted_index":{"H]":[0],"chemical":[1],"shift":[2],"correlations":[3],"that":[4],"contain":[5],"intermolecular":[6],"nuclear":[7],"Overhauser":[8],"effect":[9],"(NOE)":[10],"information.":[11],"A":[12],"scoring":[13,55],"function":[14,56],"based":[15],"on":[16],"this":[17],"data":[18],"is":[19],"used":[20],"to":[21],"select":[22],"pre-docked":[23],"ligand":[24,82],"poses.":[25],"The":[26,60],"top":[27],"five":[28,43],"poses":[29,50],"are":[30],"within":[31],"0.76":[32],"\u00c5":[33],"root-mean-square":[34],"deviation":[35],"from":[36],"a":[37],"reference":[38],"structure":[39,79],"for":[40],"the":[41,49,65,72,76],"encoded":[42],"protons,":[44],"showing":[45],"improvements":[46],"compared":[47],"with":[48,68],"selected":[51],"by":[52,64],"an":[53],"energy-based":[54],"without":[57],"experimental":[58],"inputs.":[59],"sensitivity":[61],"enhancement":[62],"provided":[63],"D-DNP":[66],"combined":[67],"multi-dimensional":[69],"NMR":[70],"increases":[71],"speed":[73],"and":[74],"potentially":[75],"selectivity":[77],"of":[78,81],"elucidation":[80],"binding":[83],"epitopes.":[84]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":2}],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2020-05-13T00:00:00"}
