Understanding the effect of tert-butanol on Candida antarctica lipase B using molecular dynamics simulations
- Authors
- Park, Hyun June; Park, Kyungmoon; Yoo, Young Je
- Issue Date
- 1-Jul-2013
- Publisher
- TAYLOR & FRANCIS LTD
- Keywords
- tert-butanol; Candida antarctica lipase B; molecular dynamics
- Citation
- MOLECULAR SIMULATION, v.39, no.8, pp.653 - 659
- Journal Title
- MOLECULAR SIMULATION
- Volume
- 39
- Number
- 8
- Start Page
- 653
- End Page
- 659
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/17095
- DOI
- 10.1080/08927022.2012.758850
- ISSN
- 0892-7022
- 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.
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Collections - College of Science and Technology > Department of Biological and Chemical Engineering > 1. Journal Articles
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