{"id":"https://openalex.org/W4385931815","doi":"https://doi.org/10.1021/acs.jcim.3c00553","title":"Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations","display_name":"Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations","publication_year":2023,"publication_date":"2023-08-17","ids":{"openalex":"https://openalex.org/W4385931815","doi":"https://doi.org/10.1021/acs.jcim.3c00553","pmid":"https://pubmed.ncbi.nlm.nih.gov/37590465"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00553","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00553","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/A5058084557","display_name":"S. K. Barik","orcid":"https://orcid.org/0009-0000-2785-3714"},"institutions":[{"id":"https://openalex.org/I36893310","display_name":"University of Hyderabad","ror":"https://ror.org/04a7rxb17","country_code":"IN","type":"education","lineage":["https://openalex.org/I36893310"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shubhashree Barik","raw_affiliation_strings":["Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India"],"affiliations":[{"raw_affiliation_string":"Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India","institution_ids":["https://openalex.org/I36893310"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101658670","display_name":"Aniket Dash","orcid":"https://orcid.org/0009-0007-3585-4072"},"institutions":[{"id":"https://openalex.org/I36893310","display_name":"University of Hyderabad","ror":"https://ror.org/04a7rxb17","country_code":"IN","type":"education","lineage":["https://openalex.org/I36893310"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Akarsh Kumar Dash","raw_affiliation_strings":["Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India"],"affiliations":[{"raw_affiliation_string":"Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India","institution_ids":["https://openalex.org/I36893310"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040635842","display_name":"Moumita Saharay","orcid":"https://orcid.org/0000-0003-2868-9316"},"institutions":[{"id":"https://openalex.org/I36893310","display_name":"University of Hyderabad","ror":"https://ror.org/04a7rxb17","country_code":"IN","type":"education","lineage":["https://openalex.org/I36893310"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Moumita Saharay","raw_affiliation_strings":["Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India"],"affiliations":[{"raw_affiliation_string":"Department of Systems and Computational Biology, School of Life Sciences, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telangana, India","institution_ids":["https://openalex.org/I36893310"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5040635842"],"corresponding_institution_ids":["https://openalex.org/I36893310"],"apc_list":null,"apc_paid":null,"fwci":0.8654,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.69984702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"63","issue":"16","first_page":"5192","last_page":"5203"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10171","display_name":"Biofuel production and bioconversion","score":0.9976999759674072,"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"}},"topics":[{"id":"https://openalex.org/T10171","display_name":"Biofuel production and bioconversion","score":0.9976999759674072,"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"}},{"id":"https://openalex.org/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.996999979019165,"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/T11009","display_name":"Catalysis for Biomass Conversion","score":0.9950000047683716,"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/cellulase","display_name":"Cellulase","score":0.9570243954658508},{"id":"https://openalex.org/keywords/biofuel","display_name":"Biofuel","score":0.6545898914337158},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6186271905899048},{"id":"https://openalex.org/keywords/carbon-nanotube","display_name":"Carbon nanotube","score":0.5944282412528992},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5308778285980225},{"id":"https://openalex.org/keywords/substrate","display_name":"Substrate (aquarium)","score":0.48115074634552},{"id":"https://openalex.org/keywords/yield","display_name":"Yield (engineering)","score":0.4540664553642273},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.45344454050064087},{"id":"https://openalex.org/keywords/chemical-engineering","display_name":"Chemical engineering","score":0.3796177804470062},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35836490988731384},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3323066234588623},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.24746102094650269},{"id":"https://openalex.org/keywords/biotechnology","display_name":"Biotechnology","score":0.17721131443977356},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07206892967224121},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.06011727452278137}],"concepts":[{"id":"https://openalex.org/C141603559","wikidata":"https://www.wikidata.org/wiki/Q410324","display_name":"Cellulase","level":3,"score":0.9570243954658508},{"id":"https://openalex.org/C53991642","wikidata":"https://www.wikidata.org/wiki/Q128991","display_name":"Biofuel","level":2,"score":0.6545898914337158},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6186271905899048},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.5944282412528992},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5308778285980225},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.48115074634552},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.4540664553642273},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.45344454050064087},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.3796177804470062},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35836490988731384},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3323066234588623},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.24746102094650269},{"id":"https://openalex.org/C150903083","wikidata":"https://www.wikidata.org/wiki/Q7108","display_name":"Biotechnology","level":1,"score":0.17721131443977356},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07206892967224121},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.06011727452278137},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002480","descriptor_name":"Cellulase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002480","descriptor_name":"Cellulase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002480","descriptor_name":"Cellulase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D037742","descriptor_name":"Nanotubes, Carbon","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D037742","descriptor_name":"Nanotubes, Carbon","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D037742","descriptor_name":"Nanotubes, Carbon","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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":false},{"descriptor_ui":"D056804","descriptor_name":"Biofuels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056804","descriptor_name":"Biofuels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056804","descriptor_name":"Biofuels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00553","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00553","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:37590465","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37590465","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":0.44999998807907104,"display_name":"Responsible consumption and production","id":"https://metadata.un.org/sdg/12"}],"awards":[{"id":"https://openalex.org/G4931963977","display_name":null,"funder_award_id":"BT/INF/22/SP41176/2020","funder_id":"https://openalex.org/F4320320717","funder_display_name":"Department of Biotechnology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G8150431002","display_name":null,"funder_award_id":"UoH-IoE-RC5-22-002","funder_id":"https://openalex.org/F4320320767","funder_display_name":"University Grants Commission"}],"funders":[{"id":"https://openalex.org/F4320320717","display_name":"Department of Biotechnology, Ministry of Science and Technology, India","ror":"https://ror.org/03tjsyq23"},{"id":"https://openalex.org/F4320320767","display_name":"University Grants Commission","ror":"https://ror.org/04p800546"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1969814828","https://openalex.org/W1976278209","https://openalex.org/W1976660940","https://openalex.org/W1977792448","https://openalex.org/W1983221842","https://openalex.org/W1987983260","https://openalex.org/W1990416075","https://openalex.org/W1991248918","https://openalex.org/W1992050543","https://openalex.org/W1996561996","https://openalex.org/W2005291574","https://openalex.org/W2007818706","https://openalex.org/W2011102148","https://openalex.org/W2011416230","https://openalex.org/W2013574825","https://openalex.org/W2019637120","https://openalex.org/W2021520922","https://openalex.org/W2027578254","https://openalex.org/W2029445495","https://openalex.org/W2029667189","https://openalex.org/W2034211059","https://openalex.org/W2039058144","https://openalex.org/W2039388695","https://openalex.org/W2061092903","https://openalex.org/W2066804567","https://openalex.org/W2081454490","https://openalex.org/W2081808910","https://openalex.org/W2082639219","https://openalex.org/W2087203651","https://openalex.org/W2087955709","https://openalex.org/W2091726729","https://openalex.org/W2101078720","https://openalex.org/W2105503244","https://openalex.org/W2108358668","https://openalex.org/W2109154308","https://openalex.org/W2113602841","https://openalex.org/W2126148557","https://openalex.org/W2132629607","https://openalex.org/W2139954389","https://openalex.org/W2155259168","https://openalex.org/W2163288829","https://openalex.org/W2167482691","https://openalex.org/W2169572079","https://openalex.org/W2172255619","https://openalex.org/W2183807077","https://openalex.org/W2264241394","https://openalex.org/W2319950377","https://openalex.org/W2332085633","https://openalex.org/W2336856940","https://openalex.org/W2424932521","https://openalex.org/W2523089325","https://openalex.org/W2543766097","https://openalex.org/W2579720774","https://openalex.org/W2595820484","https://openalex.org/W2754553765","https://openalex.org/W2779510514","https://openalex.org/W2783552518","https://openalex.org/W2888087537","https://openalex.org/W2913217223","https://openalex.org/W2968674078","https://openalex.org/W3031820550","https://openalex.org/W3046751266","https://openalex.org/W3164302325","https://openalex.org/W3169514185","https://openalex.org/W3197846554","https://openalex.org/W4210293096","https://openalex.org/W4213046552","https://openalex.org/W4220934446","https://openalex.org/W4225086730","https://openalex.org/W4226476219","https://openalex.org/W4281615793","https://openalex.org/W4285081835"],"related_works":["https://openalex.org/W2391997600","https://openalex.org/W2366374576","https://openalex.org/W2378290474","https://openalex.org/W2377280289","https://openalex.org/W1502608356","https://openalex.org/W2023483837","https://openalex.org/W1426233569","https://openalex.org/W2389444496","https://openalex.org/W2029407273","https://openalex.org/W3146085945"],"abstract_inverted_index":{"The":[0],"utilization":[1],"of":[2,26,32,43,87,106,116,121,134,204,240],"microbial":[3],"cellulase":[4,109,218,231],"enzymes":[5,45],"for":[6,20,214,244],"transforming":[7],"plant":[8],"biomass":[9],"into":[10,226],"biofuel":[11,33,245],"or":[12],"bioethanol,":[13],"which":[14,234],"can":[15,208],"serve":[16,209],"as":[17,40,210],"a":[18,24,61,71,79,107,174,211],"substitute":[19],"fossil":[21],"fuel,":[22],"is":[23,36,49,78,165,171,193],"subject":[25],"growing":[27],"interest.":[28],"Nonetheless,":[29],"large-scale":[30],"production":[31],"using":[34],"cellulases":[35],"not":[37],"economically":[38],"feasible":[39],"the":[41,58,84,103,122,131,135,142,147,157,160,169,189,227,238],"extraction":[42],"these":[44],"from":[46],"diverse":[47],"microorganisms":[48],"an":[50],"expensive":[51],"process.":[52],"To":[53],"address":[54],"this":[55],"issue,":[56],"immobilizing":[57],"enzyme":[59,136,170],"to":[60,68,83,97,199,237],"substrate":[62,215],"material,":[63],"e.g.,":[64],"carbon":[65],"nanotubes":[66],"(CNTs),":[67],"recycle":[69],"without":[70],"significant":[72,196],"decline":[73],"in":[74,127,130,163,178,217],"its":[75,138,186],"catalytic":[76,139,148],"activity":[77,149],"promising":[80],"solution.":[81],"Due":[82],"hydrophobic":[85],"nature":[86],"CNTs,":[88,233],"we":[89],"employed":[90],"molecular":[91,113],"docking":[92],"and":[93,137,182,232],"network":[94],"analysis":[95],"methodologies":[96],"identify":[98],"potential":[99],"CNT-binding":[100,161],"sites":[101,125],"on":[102,146,188],"outer":[104],"surface":[105],"wild-type":[108],"enzyme,":[110],"CelS.":[111],"Classical":[112],"dynamics":[114],"simulations":[115],"CNT-bound":[117],"CelS":[118,164,191],"through":[119],"one":[120],"selected":[123],"binding":[124,184,228],"resulted":[126],"negligible":[128],"changes":[129],"secondary":[132],"structure":[133,192],"domain,":[140],"implying":[141],"least":[143],"possible":[144],"effect":[145],"post-immobilization.":[150],"Furthermore,":[151],"our":[152],"study":[153,221],"reveals":[154],"that":[155],"while":[156],"unfolding":[158],"near":[159],"region":[162],"more":[166,241],"pronounced":[167],"when":[168,197],"interacting":[172],"with":[173],"wider":[175],"CNT,":[176],"resulting":[177],"enhanced":[179],"contact":[180],"area":[181],"improved":[183],"affinity,":[185],"impact":[187],"overall":[190],"relatively":[194],"less":[195],"compared":[198],"thinner":[200],"CNTs.":[201],"Particularly,":[202],"CNTs":[203],"diameter":[205],"\u223c12":[206],"\u00c5":[207],"favorable":[212],"option":[213],"materials":[216],"immobilization.":[219],"Our":[220],"also":[222],"provides":[223],"critical":[224],"insights":[225],"mechanisms":[229],"between":[230],"could":[235],"lead":[236],"development":[239],"efficient":[242],"biocatalysts":[243],"production.":[246]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}