{"id":"https://openalex.org/W4320710293","doi":"https://doi.org/10.1021/acs.jcim.3c00002","title":"Using High-Throughput Molecular Dynamics Simulation to Enhance the Computational Design of Kemp Elimination Enzymes","display_name":"Using High-Throughput Molecular Dynamics Simulation to Enhance the Computational Design of Kemp Elimination Enzymes","publication_year":2023,"publication_date":"2023-02-14","ids":{"openalex":"https://openalex.org/W4320710293","doi":"https://doi.org/10.1021/acs.jcim.3c00002","pmid":"https://pubmed.ncbi.nlm.nih.gov/36782360"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00002","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00002","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/A5100317565","display_name":"Pengyu Wang","orcid":"https://orcid.org/0000-0002-4475-2381"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Pengyu Wang","raw_affiliation_strings":["College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China","Department of Chemical Engineering, Tsinghua University, Beijing 100084, China"],"affiliations":[{"raw_affiliation_string":"College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China","institution_ids":["https://openalex.org/I75390827"]},{"raw_affiliation_string":"Department of Chemical Engineering, Tsinghua University, Beijing 100084, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076077208","display_name":"Jun Zhang","orcid":"https://orcid.org/0000-0003-2173-3302"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jun Zhang","raw_affiliation_strings":["Department of Chemical Engineering, Tsinghua University, Beijing 100084, China"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Tsinghua University, Beijing 100084, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100757084","display_name":"Shengyu Zhang","orcid":"https://orcid.org/0000-0001-6901-5874"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shengyu Zhang","raw_affiliation_strings":["College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China"],"affiliations":[{"raw_affiliation_string":"College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069636253","display_name":"Diannan Lu","orcid":"https://orcid.org/0000-0001-5993-5626"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Diannan Lu","raw_affiliation_strings":["Department of Chemical Engineering, Tsinghua University, Beijing 100084, China"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Tsinghua University, Beijing 100084, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008367015","display_name":"Yushan Zhu","orcid":"https://orcid.org/0000-0003-4332-4243"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yushan Zhu","raw_affiliation_strings":["College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China"],"affiliations":[{"raw_affiliation_string":"College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China","institution_ids":["https://openalex.org/I75390827"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5008367015","https://openalex.org/A5069636253"],"corresponding_institution_ids":["https://openalex.org/I75390827","https://openalex.org/I99065089"],"apc_list":null,"apc_paid":null,"fwci":2.459,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.88861645,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"63","issue":"4","first_page":"1323","last_page":"1337"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12827","display_name":"Biochemical and Molecular Research","score":0.9986000061035156,"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/T12827","display_name":"Biochemical and Molecular Research","score":0.9986000061035156,"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/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.9972000122070312,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9969000220298767,"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/in-silico","display_name":"In silico","score":0.7508925199508667},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7497990727424622},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.6247063279151917},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.6192722916603088},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.52281653881073},{"id":"https://openalex.org/keywords/biocatalysis","display_name":"Biocatalysis","score":0.5018148422241211},{"id":"https://openalex.org/keywords/computational-model","display_name":"Computational model","score":0.46563827991485596},{"id":"https://openalex.org/keywords/computational-simulation","display_name":"Computational simulation","score":0.44630783796310425},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.4186323881149292},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4042428433895111},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.38442862033843994},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3662627339363098},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33155202865600586},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.3154832422733307},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.19912132620811462},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.19157478213310242},{"id":"https://openalex.org/keywords/simulation","display_name":"Simulation","score":0.16087958216667175},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.15930268168449402},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1564183533191681},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.1285240650177002},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.11504951119422913},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11298438906669617},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.0790247917175293}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7508925199508667},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7497990727424622},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.6247063279151917},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.6192722916603088},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.52281653881073},{"id":"https://openalex.org/C191503008","wikidata":"https://www.wikidata.org/wiki/Q16007026","display_name":"Biocatalysis","level":4,"score":0.5018148422241211},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.46563827991485596},{"id":"https://openalex.org/C2987190108","wikidata":"https://www.wikidata.org/wiki/Q925667","display_name":"Computational simulation","level":2,"score":0.44630783796310425},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.4186323881149292},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4042428433895111},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.38442862033843994},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3662627339363098},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33155202865600586},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.3154832422733307},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.19912132620811462},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19157478213310242},{"id":"https://openalex.org/C44154836","wikidata":"https://www.wikidata.org/wiki/Q45045","display_name":"Simulation","level":1,"score":0.16087958216667175},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.15930268168449402},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1564183533191681},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.1285240650177002},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.11504951119422913},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11298438906669617},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0790247917175293},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C154881586","wikidata":"https://www.wikidata.org/wiki/Q898579","display_name":"Ionic liquid","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015202","descriptor_name":"Protein Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015202","descriptor_name":"Protein Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015202","descriptor_name":"Protein Engineering","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","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":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00002","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00002","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:36782360","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36782360","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":[{"score":0.49000000953674316,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G2470950986","display_name":null,"funder_award_id":"JD2103","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"},{"id":"https://openalex.org/G2895223165","display_name":null,"funder_award_id":"21878170","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6469623082","display_name":null,"funder_award_id":"2021YFC2103600","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G7306096391","display_name":null,"funder_award_id":"2018YFA0901502","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G7523548699","display_name":null,"funder_award_id":"buctrc202136","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":81,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1976499671","https://openalex.org/W1978010748","https://openalex.org/W1981628065","https://openalex.org/W1987696643","https://openalex.org/W1989686471","https://openalex.org/W1997772366","https://openalex.org/W2002219567","https://openalex.org/W2003890287","https://openalex.org/W2012457974","https://openalex.org/W2015449517","https://openalex.org/W2024225780","https://openalex.org/W2027408247","https://openalex.org/W2028843689","https://openalex.org/W2029381257","https://openalex.org/W2032281682","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2040490615","https://openalex.org/W2041877620","https://openalex.org/W2045332762","https://openalex.org/W2055276124","https://openalex.org/W2057477511","https://openalex.org/W2060433756","https://openalex.org/W2062275861","https://openalex.org/W2066381187","https://openalex.org/W2067174909","https://openalex.org/W2070753604","https://openalex.org/W2079944814","https://openalex.org/W2082260955","https://openalex.org/W2101060473","https://openalex.org/W2113361442","https://openalex.org/W2115949736","https://openalex.org/W2117458899","https://openalex.org/W2128722373","https://openalex.org/W2130479394","https://openalex.org/W2131003275","https://openalex.org/W2146462263","https://openalex.org/W2147951465","https://openalex.org/W2153612149","https://openalex.org/W2153856953","https://openalex.org/W2155636968","https://openalex.org/W2156975940","https://openalex.org/W2158266834","https://openalex.org/W2159802673","https://openalex.org/W2160622786","https://openalex.org/W2162943526","https://openalex.org/W2168240189","https://openalex.org/W2336124896","https://openalex.org/W2395345938","https://openalex.org/W2416288350","https://openalex.org/W2512259981","https://openalex.org/W2520187496","https://openalex.org/W2555870966","https://openalex.org/W2569644332","https://openalex.org/W2602434521","https://openalex.org/W2765811493","https://openalex.org/W2765923322","https://openalex.org/W2768460596","https://openalex.org/W2891358505","https://openalex.org/W2899070097","https://openalex.org/W2938072319","https://openalex.org/W2961082736","https://openalex.org/W2969961665","https://openalex.org/W2981701134","https://openalex.org/W3011799607","https://openalex.org/W3018099078","https://openalex.org/W3028348075","https://openalex.org/W3080100106","https://openalex.org/W3088927464","https://openalex.org/W3106395629","https://openalex.org/W3111667196","https://openalex.org/W3120878019","https://openalex.org/W3128831519","https://openalex.org/W3165156415","https://openalex.org/W3191391635","https://openalex.org/W3205449980","https://openalex.org/W4200303415","https://openalex.org/W4205991643","https://openalex.org/W4281945460","https://openalex.org/W4283767072"],"related_works":["https://openalex.org/W33666849","https://openalex.org/W1569631234","https://openalex.org/W3105486044","https://openalex.org/W2360038484","https://openalex.org/W2059824688","https://openalex.org/W2982621060","https://openalex.org/W4230179946","https://openalex.org/W4380301850","https://openalex.org/W4283759179","https://openalex.org/W1555687223"],"abstract_inverted_index":{"Computational":[0],"enzyme":[1,38,54,156],"design":[2,39,157],"has":[3],"been":[4],"successfully":[5],"applied":[6],"to":[7,11,51,77,101,119,135],"identify":[8,78],"new":[9],"alternatives":[10],"natural":[12],"enzymes":[13,29,173],"for":[14,174],"the":[15,21,32,58,79,103,121,168],"biosynthesis":[16],"of":[17,25,35,60,70,82,108,142,171],"important":[18],"compounds.":[19],"However,":[20],"moderate":[22],"catalytic":[23,80,138],"activities":[24,64],"de":[26],"novo":[27],"designed":[28,105],"indicate":[30],"that":[31,141],"modeling":[33],"accuracy":[34],"current":[36],"computational":[37,53,115,155],"methods":[40],"should":[41],"be":[42],"improved.":[43],"Here,":[44],"high-throughput":[45,71],"molecular":[46,72,91],"dynamics":[47,73,92],"simulations":[48,74],"were":[49,75,130],"used":[50,118],"enhance":[52],"design,":[55],"thus":[56],"allowing":[57],"identification":[59],"variants":[61,107,129],"with":[62,144,164],"higher":[63,137],"in":[65],"silico.":[66],"Different":[67],"time":[68],"schemes":[69],"tested":[76],"features":[81],"evolved":[83],"Kemp":[84,109,124],"eliminases.":[85],"The":[86,112,153],"20":[87],"\u00d7":[88],"1":[89],"ns":[90],"simulation":[93],"scheme":[94],"was":[95,117],"sufficiently":[96],"accurate":[97],"and":[98,127,132,161],"computationally":[99,104,162],"viable":[100],"screen":[102],"massive":[106],"elimination":[110],"enzymes.":[111],"developed":[113],"hybrid":[114,154],"strategy":[116,158],"redesign":[120],"most":[122],"active":[123],"eliminase,":[125],"HG3.17,":[126,143],"five":[128],"generated":[131],"experimentally":[133],"confirmed":[134],"afford":[136],"efficiencies":[139],"than":[140],"one":[145],"double":[146],"variant":[147],"(D52Q/A53S)":[148],"exhibiting":[149],"a":[150],"55%":[151],"increase.":[152],"is":[159],"general":[160],"economical,":[163],"which":[165],"we":[166],"anticipate":[167],"efficient":[169],"creation":[170],"practical":[172],"industrial":[175],"biocatalysis.":[176]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":6}],"updated_date":"2026-03-31T07:56:22.981413","created_date":"2025-10-10T00:00:00"}
