{"id":"https://openalex.org/W2093645425","doi":"https://doi.org/10.1021/ci400263t","title":"Accelerated Conformational Entropy Calculations Using Graphic Processing Units","display_name":"Accelerated Conformational Entropy Calculations Using Graphic Processing Units","publication_year":2013,"publication_date":"2013-07-18","ids":{"openalex":"https://openalex.org/W2093645425","doi":"https://doi.org/10.1021/ci400263t","mag":"2093645425","pmid":"https://pubmed.ncbi.nlm.nih.gov/23862733"},"language":"en","primary_location":{"id":"doi:10.1021/ci400263t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400263t","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/A5100401720","display_name":"Qian Zhang","orcid":"https://orcid.org/0000-0003-2652-3988"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qian Zhang","raw_affiliation_strings":["Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China","Institute of Functional Nano and Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices; Soochow University; Suzhou Jiangsu 215123 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"Institute of Functional Nano and Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices; Soochow University; Suzhou Jiangsu 215123 China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643054","display_name":"Junmei Wang","orcid":"https://orcid.org/0000-0002-9607-8229"},"institutions":[{"id":"https://openalex.org/I4210155419","display_name":"Center for Systems Biology","ror":"https://ror.org/05r3dyn47","country_code":"US","type":"facility","lineage":["https://openalex.org/I136199984","https://openalex.org/I4210087915","https://openalex.org/I4210155419","https://openalex.org/I48633490"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China","The Green Center for Systems Biology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"The Green Center for Systems Biology","institution_ids":["https://openalex.org/I4210155419"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078301255","display_name":"Gin\u00e9s D. Guerrero","orcid":null},"institutions":[{"id":"https://openalex.org/I80180929","display_name":"Universidad de Murcia","ror":"https://ror.org/03p3aeb86","country_code":"ES","type":"education","lineage":["https://openalex.org/I80180929"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Gin\u00e9s D. Guerrero","raw_affiliation_strings":["Computer\rEngineering Department, School of Computer Science, 30100 University of Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer\rEngineering Department, School of Computer Science, 30100 University of Murcia, Spain","institution_ids":["https://openalex.org/I80180929"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088468258","display_name":"Jos\u00e9 M. Cecilia","orcid":"https://orcid.org/0000-0001-5648-214X"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]},{"id":"https://openalex.org/I80180929","display_name":"Universidad de Murcia","ror":"https://ror.org/03p3aeb86","country_code":"ES","type":"education","lineage":["https://openalex.org/I80180929"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 M. Cecilia","raw_affiliation_strings":["Computer\rScience Department, 30107 Catholic University of Murcia (UCAM), Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer\rScience Department, 30107 Catholic University of Murcia (UCAM), Spain","institution_ids":["https://openalex.org/I68763199","https://openalex.org/I80180929"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070286319","display_name":"Jos\u00e9 M. Garc\u0131\u0301a","orcid":"https://orcid.org/0000-0002-6388-2835"},"institutions":[{"id":"https://openalex.org/I80180929","display_name":"Universidad de Murcia","ror":"https://ror.org/03p3aeb86","country_code":"ES","type":"education","lineage":["https://openalex.org/I80180929"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 M. Garc\u00eda","raw_affiliation_strings":["Computer\rEngineering Department, School of Computer Science, 30100 University of Murcia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer\rEngineering Department, School of Computer Science, 30100 University of Murcia, Spain","institution_ids":["https://openalex.org/I80180929"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035944985","display_name":"Youyong Li","orcid":"https://orcid.org/0000-0002-5248-2756"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Youyong Li","raw_affiliation_strings":["Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037673215","display_name":"Horacio P\u00e9rez\u2010S\u00e1nchez","orcid":"https://orcid.org/0000-0003-4468-7898"},"institutions":[{"id":"https://openalex.org/I68763199","display_name":"Universidad Cat\u00f3lica de Murcia","ror":"https://ror.org/05b1rsv17","country_code":"ES","type":"education","lineage":["https://openalex.org/I68763199"]},{"id":"https://openalex.org/I80180929","display_name":"Universidad de Murcia","ror":"https://ror.org/03p3aeb86","country_code":"ES","type":"education","lineage":["https://openalex.org/I80180929"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Horacio P\u00e9rez-S\u00e1nchez","raw_affiliation_strings":["Computer\rScience Department, 30107 Catholic University of Murcia (UCAM), Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer\rScience Department, 30107 Catholic University of Murcia (UCAM), Spain","institution_ids":["https://openalex.org/I68763199","https://openalex.org/I80180929"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China","Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China","institution_ids":["https://openalex.org/I3923682"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5028525523","https://openalex.org/A5037673215"],"corresponding_institution_ids":["https://openalex.org/I3923682","https://openalex.org/I68763199","https://openalex.org/I76130692","https://openalex.org/I80180929"],"apc_list":null,"apc_paid":null,"fwci":0.885,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.74183594,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"53","issue":"8","first_page":"2057","last_page":"2064"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9988999962806702,"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":0.9988999962806702,"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":0.9958999752998352,"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"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/entropy","display_name":"Entropy (arrow of time)","score":0.4413943588733673},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.43761977553367615},{"id":"https://openalex.org/keywords/conformational-entropy","display_name":"Conformational entropy","score":0.4239791929721832},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.38616693019866943},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3230390250682831},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.2947029769420624},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19802945852279663},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.08624458312988281},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0606839656829834}],"concepts":[{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.4413943588733673},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43761977553367615},{"id":"https://openalex.org/C69308434","wikidata":"https://www.wikidata.org/wiki/Q5160266","display_name":"Conformational entropy","level":3,"score":0.4239791929721832},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.38616693019866943},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3230390250682831},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2947029769420624},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19802945852279663},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.08624458312988281},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0606839656829834}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","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":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","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":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400263t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400263t","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:23862733","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23862733","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1573009101","https://openalex.org/W1728224997","https://openalex.org/W1975580333","https://openalex.org/W1976316090","https://openalex.org/W1990010199","https://openalex.org/W2001900040","https://openalex.org/W2004822259","https://openalex.org/W2009708267","https://openalex.org/W2013714328","https://openalex.org/W2016720110","https://openalex.org/W2016834232","https://openalex.org/W2022913744","https://openalex.org/W2029667189","https://openalex.org/W2032572672","https://openalex.org/W2037385653","https://openalex.org/W2048214699","https://openalex.org/W2049489032","https://openalex.org/W2049875209","https://openalex.org/W2051327369","https://openalex.org/W2051838840","https://openalex.org/W2057478971","https://openalex.org/W2074607250","https://openalex.org/W2083271125","https://openalex.org/W2084196626","https://openalex.org/W2087486479","https://openalex.org/W2092443343","https://openalex.org/W2102697248","https://openalex.org/W2103631613","https://openalex.org/W2106713611","https://openalex.org/W2112646762","https://openalex.org/W2113264508","https://openalex.org/W2117755361","https://openalex.org/W2129152507","https://openalex.org/W2130479394","https://openalex.org/W2133975088","https://openalex.org/W2136071722","https://openalex.org/W2142868265","https://openalex.org/W2144775933","https://openalex.org/W2150981663","https://openalex.org/W2151076845","https://openalex.org/W2156669671","https://openalex.org/W2166765429","https://openalex.org/W2295862081","https://openalex.org/W2330692197","https://openalex.org/W2333743632","https://openalex.org/W2915344963","https://openalex.org/W3037896947","https://openalex.org/W4250981202","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W2180033908"],"abstract_inverted_index":{"Conformational":[0],"entropy":[1],"calculation,":[2],"usually":[3],"computed":[4],"by":[5],"normal-mode":[6],"analysis":[7,12],"(NMA)":[8],"or":[9,21],"quasi":[10],"harmonic":[11],"(QHA),":[13],"is":[14,137,163,181],"extremely":[15],"time-consuming.":[16],"Here,":[17],"instead":[18],"of":[19,50,59,73,86,89,158,175],"NMA":[20],"QHA,":[22],"a":[23,39,179],"solvent":[24],"accessible":[25],"surface":[26],"area":[27],"(SASA)":[28],"based":[29],"model":[30],"was":[31,53,144],"employed":[32],"to":[33,55,69,183],"compute":[34],"the":[35,57,71,84,87,92,126,135,168,173,176],"conformational":[36],"entropy,":[37],"and":[38,139,152],"new":[40],"fast":[41],"GPU-based":[42],"method":[43],"called":[44],"MURCIA":[45,64],"(Molecular":[46],"Unburied":[47],"Rapid":[48],"Calculation":[49],"Individual":[51],"Areas)":[52],"implemented":[54],"accelerate":[56],"calculation":[58,85],"SASA":[60],"for":[61,83,108,147,156],"each":[62,74],"atom.":[63,75],"employs":[65],"two":[66,112],"different":[67],"kernels":[68,113],"determine":[70],"neighbors":[72,88],"The":[76,142],"first":[77],"kernel":[78,119],"(K1)":[79],"uses":[80,96],"brute":[81],"force":[82],"atoms,":[90],"while":[91],"second":[93],"one":[94],"(K2)":[95],"an":[97],"advanced":[98],"algorithm":[99,143,171],"involving":[100],"hardware":[101],"interpolations":[102],"via":[103],"GPU":[104],"texture":[105],"memory":[106],"unit":[107],"such":[109],"purpose.":[110],"These":[111],"yield":[114],"very":[115],"similar":[116],"results.":[117],"Each":[118],"has":[120],"its":[121],"own":[122],"advantages":[123],"depending":[124],"on":[125],"protein":[127,149,180],"size.":[128],"K1":[129],"performs":[130],"better":[131],"than":[132,167],"K2":[133],"when":[134,172],"size":[136],"small":[138],"vice":[140],"versa.":[141],"extensively":[145],"evaluated":[146],"four":[148],"data":[150],"sets":[151],"achieves":[153],"good":[154],"results":[155],"all":[157],"them.":[159],"This":[160],"GPU-accelerated":[161],"version":[162],"\u223c600":[164],"times":[165],"faster":[166],"former":[169],"sequential":[170],"number":[174],"atoms":[177],"in":[178],"up":[182],"10\u2075.":[184]},"counts_by_year":[{"year":2019,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":5}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
