Understanding the effect of tert-butanol on Candida antarctica lipase B using molecular dynamics simulations
DC Field | Value | Language |
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dc.contributor.author | Park, Hyun June | - |
dc.contributor.author | Park, Kyungmoon | - |
dc.contributor.author | Yoo, Young Je | - |
dc.date.accessioned | 2021-11-11T03:44:43Z | - |
dc.date.available | 2021-11-11T03:44:43Z | - |
dc.date.created | 2021-11-10 | - |
dc.date.issued | 2013-07-01 | - |
dc.identifier.issn | 0892-7022 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/17095 | - |
dc.description.abstract | The use of organic solvents as reaction media for enzymatic reactions has many advantages. Several organic solvents have been proposed as reaction media, especially for transesterifications using Candida antarctica lipase B (CalB). Among organic solvents, tert-butanol is associated with an enhanced conversion rate in bio-diesel production. Thus, it is necessary to understand the effect of tert-butanol on CalB to explain the high-catalytic efficiency compared with the reaction in other hydrophilic organic solvents. In this study, the effects of tert-butanol on the structure of CalB were investigated by MD simulations. The overall flexibility was increased in the presence of tert-butanol. The substrate entrance and the binding pocket size of CalB in tert-butanol were maintained as in TIP3P water. The distance between the catalytic residues of CalB in tert-butanol indicated a higher likelihood of forming hydrogen bonds. These structural analyses could be useful for understanding the effect of tert-butanol on lipase transesterification. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.subject | BIODIESEL PRODUCTION | - |
dc.subject | CATALYZED TRANSESTERIFICATION | - |
dc.subject | CURRENT STATE | - |
dc.subject | ENZYMES | - |
dc.subject | OIL | - |
dc.subject | MOTIONS | - |
dc.subject | WATER | - |
dc.title | Understanding the effect of tert-butanol on Candida antarctica lipase B using molecular dynamics simulations | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Park, Kyungmoon | - |
dc.identifier.doi | 10.1080/08927022.2012.758850 | - |
dc.identifier.scopusid | 2-s2.0-84879091043 | - |
dc.identifier.wosid | 000320183200006 | - |
dc.identifier.bibliographicCitation | MOLECULAR SIMULATION, v.39, no.8, pp.653 - 659 | - |
dc.relation.isPartOf | MOLECULAR SIMULATION | - |
dc.citation.title | MOLECULAR SIMULATION | - |
dc.citation.volume | 39 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 653 | - |
dc.citation.endPage | 659 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | BIODIESEL PRODUCTION | - |
dc.subject.keywordPlus | CATALYZED TRANSESTERIFICATION | - |
dc.subject.keywordPlus | CURRENT STATE | - |
dc.subject.keywordPlus | ENZYMES | - |
dc.subject.keywordPlus | OIL | - |
dc.subject.keywordPlus | MOTIONS | - |
dc.subject.keywordPlus | WATER | - |
dc.subject.keywordAuthor | tert-butanol | - |
dc.subject.keywordAuthor | Candida antarctica lipase B | - |
dc.subject.keywordAuthor | molecular dynamics | - |
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