{"id":"https://openalex.org/W3025028558","doi":"https://doi.org/10.1371/journal.pcbi.1007877","title":"Accelerating prediction of chemical shift of protein structures on GPUs: Using OpenACC","display_name":"Accelerating prediction of chemical shift of protein structures on GPUs: Using OpenACC","publication_year":2020,"publication_date":"2020-05-13","ids":{"openalex":"https://openalex.org/W3025028558","doi":"https://doi.org/10.1371/journal.pcbi.1007877","mag":"3025028558","pmid":"https://pubmed.ncbi.nlm.nih.gov/32401799"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1007877","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1007877","pdf_url":null,"source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1371/journal.pcbi.1007877","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5005506476","display_name":"Eric Wright","orcid":"https://orcid.org/0000-0002-1982-9092"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eric Wright","raw_affiliation_strings":["Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064922386","display_name":"Mauricio Ferrato","orcid":"https://orcid.org/0000-0001-9432-2171"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mauricio H. Ferrato","raw_affiliation_strings":["Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048765221","display_name":"Alexander J. Bryer","orcid":"https://orcid.org/0000-0002-2039-4778"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander J. Bryer","raw_affiliation_strings":["Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102797544","display_name":"Robert Searles","orcid":"https://orcid.org/0000-0001-9309-148X"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert Searles","raw_affiliation_strings":["Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089406511","display_name":"Juan R. Perilla","orcid":"https://orcid.org/0000-0003-1171-6816"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Juan R. Perilla","raw_affiliation_strings":["Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":"https://orcid.org/0000-0003-1171-6816","affiliations":[{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009614578","display_name":"Sunita Chandrasekaran","orcid":"https://orcid.org/0000-0002-3560-9428"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Sunita Chandrasekaran","raw_affiliation_strings":["Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-3560-9428","affiliations":[{"raw_affiliation_string":"Dept. of Computer and Information Sciences, University of Delaware, Newark, Delaware, United States of America","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5009614578"],"corresponding_institution_ids":["https://openalex.org/I86501945"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":0.2508,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.5341436,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"16","issue":"5","first_page":"e1007877","last_page":"e1007877"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9993000030517578,"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":0.9993000030517578,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9991000294685364,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9968000054359436,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/porting","display_name":"Porting","score":0.709783673286438},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6861135959625244},{"id":"https://openalex.org/keywords/code-refactoring","display_name":"Code refactoring","score":0.5791149735450745},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.544381320476532},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.503896176815033},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.48365887999534607},{"id":"https://openalex.org/keywords/x86","display_name":"x86","score":0.4778028130531311},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.41487154364585876},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26760512590408325},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1255943477153778},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.10789492726325989}],"concepts":[{"id":"https://openalex.org/C106251023","wikidata":"https://www.wikidata.org/wiki/Q851989","display_name":"Porting","level":3,"score":0.709783673286438},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6861135959625244},{"id":"https://openalex.org/C152752567","wikidata":"https://www.wikidata.org/wiki/Q116877","display_name":"Code refactoring","level":3,"score":0.5791149735450745},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.544381320476532},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.503896176815033},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.48365887999534607},{"id":"https://openalex.org/C170723468","wikidata":"https://www.wikidata.org/wiki/Q182933","display_name":"x86","level":3,"score":0.4778028130531311},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.41487154364585876},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26760512590408325},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1255943477153778},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.10789492726325989}],"mesh":[{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1371/journal.pcbi.1007877","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1007877","pdf_url":null,"source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},{"id":"pmid:32401799","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32401799","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:doaj.org/article:3d42bfd23dd446e3b48f1f03f7ea37b2","is_oa":true,"landing_page_url":"https://doaj.org/article/3d42bfd23dd446e3b48f1f03f7ea37b2","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 16, Iss 5, p e1007877 (2020)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7250467","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7250467","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,"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":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1007877","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1007877","pdf_url":null,"source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3815515471","display_name":null,"funder_award_id":"1814609","funder_id":"https://openalex.org/F4320337387","funder_display_name":"Division of Computing and Communication Foundations"},{"id":"https://openalex.org/G4043604350","display_name":null,"funder_award_id":"P30GM110758","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"},{"id":"https://openalex.org/G4838080407","display_name":null,"funder_award_id":"P50GM082251","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"},{"id":"https://openalex.org/G5219964443","display_name":null,"funder_award_id":"1814609","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G545157245","display_name":null,"funder_award_id":"P30GM110758","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6524269621","display_name":null,"funder_award_id":"OCI-1053575","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6778350887","display_name":null,"funder_award_id":"1053575","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6933412058","display_name":null,"funder_award_id":"P30GM110758","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G7673670378","display_name":null,"funder_award_id":"P50GM082251","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/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"},{"id":"https://openalex.org/F4320337387","display_name":"Division of Computing and Communication Foundations","ror":"https://ror.org/01mng8331"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W190397328","https://openalex.org/W865106923","https://openalex.org/W1573103858","https://openalex.org/W1600301286","https://openalex.org/W2000218608","https://openalex.org/W2001023789","https://openalex.org/W2008850469","https://openalex.org/W2019421891","https://openalex.org/W2021064626","https://openalex.org/W2021879059","https://openalex.org/W2029667189","https://openalex.org/W2067178485","https://openalex.org/W2073674639","https://openalex.org/W2080478478","https://openalex.org/W2082204925","https://openalex.org/W2089328423","https://openalex.org/W2092544746","https://openalex.org/W2101574921","https://openalex.org/W2112418305","https://openalex.org/W2141920771","https://openalex.org/W2153970368","https://openalex.org/W2441229347","https://openalex.org/W2742271598","https://openalex.org/W2759484396","https://openalex.org/W2759656827","https://openalex.org/W2782478469","https://openalex.org/W2808924122","https://openalex.org/W2887032631","https://openalex.org/W2954726033","https://openalex.org/W2966489898","https://openalex.org/W4229743141"],"related_works":["https://openalex.org/W2386329253","https://openalex.org/W2387474457","https://openalex.org/W2384479030","https://openalex.org/W3195889798","https://openalex.org/W2376033584","https://openalex.org/W2973892509","https://openalex.org/W2352844827","https://openalex.org/W3095952171","https://openalex.org/W2160463718","https://openalex.org/W3048650970"],"abstract_inverted_index":{"Experimental":[0],"chemical":[1],"shifts":[2],"(CS)":[3],"from":[4,171],"solution":[5],"and":[6,35,102,154],"solid":[7],"state":[8],"magic-angle-spinning":[9],"nuclear":[10],"magnetic":[11],"resonance":[12],"(NMR)":[13],"spectra":[14],"provide":[15],"atomic":[16],"level":[17],"information":[18],"for":[19,58,81,127,142],"each":[20],"amino":[21],"acid":[22],"within":[23],"a":[24,54,138,147],"protein":[25,27],"or":[26],"complex.":[28],"However,":[29],"structure":[30],"determination":[31],"of":[32,48,61,64,110,131,151,162,167],"large":[33,65,83],"complexes":[34,67],"assemblies":[36],"based":[37,68],"on":[38,69,114],"NMR":[39,62],"data":[40],"alone":[41],"remains":[42],"challenging":[43],"due":[44],"to":[45,93,124,146,173],"the":[46,49,59,70,107,111,144,160],"complexity":[47,169],"calculations.":[50],"Here,":[51],"we":[52,158],"present":[53],"hardware":[55],"accelerated":[56],"strategy":[57],"estimation":[60],"chemical-shifts":[63],"macromolecular":[66],"previously":[71],"published":[72],"PPM_One":[73],"software.":[74],"The":[75],"original":[76],"code":[77,100],"was":[78],"not":[79],"viable":[80],"computing":[82],"complexes,":[84],"with":[85],"our":[86,128,163],"largest":[87,129],"dataset":[88,130],"taking":[89],"approximately":[90],"14":[91],"hours":[92],"complete.":[94],"Our":[95],"results":[96],"show":[97],"that":[98],"serial":[99],"refactoring":[101],"parallel":[103],"acceleration":[104],"brought":[105],"down":[106],"time":[108],"taken":[109],"software":[112],"running":[113],"an":[115],"NVIDIA":[116,155],"Volta":[117],"100":[118],"(V100)":[119],"Graphic":[120],"Processing":[121],"Unit":[122],"(GPU)":[123],"46.71":[125],"seconds":[126],"11.3":[132],"million":[133],"atoms.":[134,175],"We":[135],"use":[136],"OpenACC,":[137],"directive-based":[139],"programming":[140],"model":[141],"porting":[143],"application":[145],"heterogeneous":[148],"system":[149],"consisting":[150],"x86":[152],"processors":[153],"GPUs.":[156],"Finally,":[157],"demonstrate":[159],"feasibility":[161],"approach":[164],"in":[165],"systems":[166],"increasing":[168],"ranging":[170],"100K":[172],"11.3M":[174]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}