{"id":"https://openalex.org/W2402445610","doi":"https://doi.org/10.1021/acs.jcim.5b00185","title":"Estimation of Hydrogen-Exchange Protection Factors from MD Simulation Based on Amide Hydrogen Bonding Analysis","display_name":"Estimation of Hydrogen-Exchange Protection Factors from MD Simulation Based on Amide Hydrogen Bonding Analysis","publication_year":2015,"publication_date":"2015-08-04","ids":{"openalex":"https://openalex.org/W2402445610","doi":"https://doi.org/10.1021/acs.jcim.5b00185","mag":"2402445610","pmid":"https://pubmed.ncbi.nlm.nih.gov/26241692"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00185","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00185","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070775159","display_name":"In\u2010Hee Park","orcid":"https://orcid.org/0000-0002-8228-323X"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"In-Hee Park","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054016623","display_name":"John D. Venable","orcid":"https://orcid.org/0000-0002-9938-4643"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D. Venable","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034350731","display_name":"Caitlin Steckler","orcid":null},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]},{"id":"https://openalex.org/I4210091204","display_name":"Joint Center for Structural Genomics","ror":"https://ror.org/00exr1241","country_code":"US","type":"other","lineage":["https://openalex.org/I4210091204"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Caitlin Steckler","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","Joint Center for Structural Genomics, La Jolla, California 92037, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]},{"raw_affiliation_string":"Joint Center for Structural Genomics, La Jolla, California 92037, United States","institution_ids":["https://openalex.org/I4210091204"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081298813","display_name":"Susan E. Cellitti","orcid":"https://orcid.org/0000-0002-1318-2275"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Susan E. Cellitti","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067217335","display_name":"Scott A. Lesley","orcid":"https://orcid.org/0000-0002-7905-8840"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]},{"id":"https://openalex.org/I4210091204","display_name":"Joint Center for Structural Genomics","ror":"https://ror.org/00exr1241","country_code":"US","type":"other","lineage":["https://openalex.org/I4210091204"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Scott A. Lesley","raw_affiliation_strings":["Department\rof Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, California 92037, United States","Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","Joint Center for Structural Genomics, La Jolla, California 92037, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, California 92037, United States","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]},{"raw_affiliation_string":"Joint Center for Structural Genomics, La Jolla, California 92037, United States","institution_ids":["https://openalex.org/I4210091204"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016539643","display_name":"Glen Spraggon","orcid":"https://orcid.org/0000-0001-7880-8454"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Glen Spraggon","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051043510","display_name":"Ansgar Brock","orcid":"https://orcid.org/0000-0002-8080-3107"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ansgar Brock","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I127128434"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5070775159"],"corresponding_institution_ids":["https://openalex.org/I127128434"],"apc_list":null,"apc_paid":null,"fwci":1.9619,"has_fulltext":false,"cited_by_count":41,"citation_normalized_percentile":{"value":0.86659267,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"55","issue":"9","first_page":"1914","last_page":"1925"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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":0.9998999834060669,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9994000196456909,"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":0.9986000061035156,"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/chemistry","display_name":"Chemistry","score":0.7013067007064819},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.6645913124084473},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6357313990592957},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.47309234738349915},{"id":"https://openalex.org/keywords/amide","display_name":"Amide","score":0.47192931175231934},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3755074143409729},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3702903389930725},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09694352746009827}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7013067007064819},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6645913124084473},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6357313990592957},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.47309234738349915},{"id":"https://openalex.org/C2778439535","wikidata":"https://www.wikidata.org/wiki/Q188777","display_name":"Amide","level":2,"score":0.47192931175231934},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3755074143409729},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3702903389930725},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09694352746009827}],"mesh":[{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00185","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00185","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:26241692","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26241692","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:europepmc.org:3991841","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4587094","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8684857560","display_name":null,"funder_award_id":"U54 GM094586","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1967521746","https://openalex.org/W1970804623","https://openalex.org/W1971251199","https://openalex.org/W1973622698","https://openalex.org/W1996373816","https://openalex.org/W2001900040","https://openalex.org/W2004360551","https://openalex.org/W2021233158","https://openalex.org/W2022913744","https://openalex.org/W2025925640","https://openalex.org/W2026440304","https://openalex.org/W2027224584","https://openalex.org/W2034578399","https://openalex.org/W2039193512","https://openalex.org/W2044195587","https://openalex.org/W2050607786","https://openalex.org/W2062972508","https://openalex.org/W2071954842","https://openalex.org/W2073107800","https://openalex.org/W2079620307","https://openalex.org/W2080129539","https://openalex.org/W2080228491","https://openalex.org/W2080736062","https://openalex.org/W2088224013","https://openalex.org/W2089774055","https://openalex.org/W2090214235","https://openalex.org/W2099739812","https://openalex.org/W2103647536","https://openalex.org/W2107960050","https://openalex.org/W2112903439","https://openalex.org/W2114320763","https://openalex.org/W2119838189","https://openalex.org/W2120347752","https://openalex.org/W2120977203","https://openalex.org/W2121479900","https://openalex.org/W2123822804","https://openalex.org/W2131918208","https://openalex.org/W2132629607","https://openalex.org/W2134892295","https://openalex.org/W2142694980","https://openalex.org/W2145261844","https://openalex.org/W2145408950","https://openalex.org/W2148013566","https://openalex.org/W2161856705","https://openalex.org/W2164155150","https://openalex.org/W2165504257","https://openalex.org/W2167040291","https://openalex.org/W2321982882","https://openalex.org/W2332098963","https://openalex.org/W3105341469","https://openalex.org/W4244943217"],"related_works":["https://openalex.org/W2393874562","https://openalex.org/W2000048130","https://openalex.org/W2391862458","https://openalex.org/W2002570303","https://openalex.org/W3047783210","https://openalex.org/W2949753031","https://openalex.org/W1679452263","https://openalex.org/W2012340991","https://openalex.org/W2149581068","https://openalex.org/W1626421464"],"abstract_inverted_index":{"Hydrogen":[0,169],"exchange":[1,20,57,170],"(HX)":[2],"studies":[3,73],"have":[4,74],"provided":[5],"critical":[6],"insight":[7],"into":[8,143,242],"our":[9],"understanding":[10],"of":[11,35,38,56,88,103,117,162,183,192,239,281],"protein":[12],"folding,":[13],"structure,":[14],"and":[15,135,139,164,185,199,210,311,332],"dynamics.":[16],"More":[17],"recently,":[18],"hydrogen":[19,106],"mass":[21],"spectrometry":[22],"(HX-MS)":[23],"has":[24],"become":[25],"a":[26,95,144,149,181,279],"widely":[27],"applicable":[28],"tool":[29],"for":[30,64,158,173,180,189,201,219,287,324],"HX":[31,48,71,83,231,315],"studies.":[32],"The":[33,308],"interpretation":[34,327],"the":[36,54,86,104,110,118,193,208,259,263,269,306,321],"wealth":[37],"data":[39,84,172,222,326],"generated":[40],"by":[41],"HX-MS":[42,97,325],"experiments":[43],"as":[44,46],"well":[45],"other":[47,302],"methods":[49],"would":[50],"greatly":[51],"benefit":[52],"from":[53,60,122,249],"availability":[55],"predictions":[58,286],"derived":[59],"structures":[61,89,331],"or":[62,90],"models":[63],"comparison":[65,280],"with":[66,166,247,290,301],"experiment.":[67],"Most":[68],"reported":[69],"computational":[70,96],"modeling":[72,232],"employed":[75],"solvent-accessible-surface-area":[76],"based":[77,100,314,328],"metrics":[78],"in":[79,207,278,305],"attempts":[80],"to":[81,130,297,320],"interpret":[82],"on":[85,101,329],"basis":[87],"models.":[91,333],"In":[92,225],"this":[93],"study,":[94],"prediction":[98,198,248,299,316],"method":[99],"classification":[102],"amide":[105],"bonding":[107,120],"modes":[108],"mimicking":[109],"local":[111],"unfolding":[112],"model":[113],"is":[114,128,140,205,228,275],"demonstrated.":[115],"Analysis":[116],"NH":[119,137],"configurations":[121],"molecular":[123],"dynamics":[124],"(MD)":[125],"simulation":[126],"snapshots":[127],"used":[129,157,188,296],"determine":[131],"partitioning":[132],"over":[133],"bonded":[134],"nonbonded":[136],"states":[138],"directly":[141],"mapped":[142],"protection":[145,284],"factor":[146,285],"(PF)":[147],"using":[148],"logistics":[150],"growth":[151],"function.":[152],"Predicted":[153],"PFs":[154],"are":[155],"then":[156],"calculating":[159],"deuteration":[160],"values":[161],"peptides":[163,204],"compared":[165],"experimental":[167,235],"data.":[168],"MS":[171],"fatty":[174],"acid":[175],"synthase":[176],"thioesterase":[177],"(FAS-TE)":[178],"collected":[179],"range":[182],"pHs":[184],"temperatures":[186],"was":[187,294],"detailed":[190],"evaluation":[191],"approach.":[194],"High":[195],"correlation":[196],"between":[197],"experiment":[200],"observable":[202],"fragment":[203],"observed":[206],"FAS-TE":[209],"additional":[211],"benchmarking":[212],"systems":[213],"that":[214,230,258],"included":[215],"various":[216],"apo/holo":[217],"proteins":[218],"which":[220,245,293],"literature":[221],"were":[223],"available.":[224],"addition,":[226],"it":[227],"shown":[229],"can":[233],"improve":[234],"resolution":[236],"through":[237],"decomposition":[238],"in-exchange":[240],"curves":[241],"rate":[243,252],"classes,":[244],"correlate":[246],"MD.":[250],"Successful":[251],"class":[253],"decompositions":[254],"provide":[255],"further":[256,276],"evidence":[257],"presented":[260],"approach":[261,317],"captures":[262],"underlying":[264],"physical":[265],"processes":[266],"correctly":[267],"at":[268],"single":[270],"residue":[271,282],"level.":[272],"This":[273],"assessment":[274],"strengthened":[277],"resolved":[283],"staphylococcal":[288],"nuclease":[289],"NMR":[291],"data,":[292],"also":[295],"compare":[298],"performance":[300],"algorithms":[303],"described":[304],"literature.":[307],"demonstrated":[309],"transferable":[310],"scalable":[312],"MD":[313],"adds":[318],"significantly":[319],"available":[322,330],"tools":[323]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":6}],"updated_date":"2026-04-11T08:14:18.477133","created_date":"2025-10-10T00:00:00"}