Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS*
The conformational stability and activity of Candida antarctica lipase B (CALB) in the polar and nonpolar organic solvents were investigated by molecular dynamics and quantum mechanics/molecular mechanics simulations. The conformation change of CALB in the polar and nonpolar solvents was examined in...
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ftpubmed:oai:pubmedcentral.nih.gov:2937868 2023-05-15T13:54:28+02:00 Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* Li, Cong Tan, Tianwei Zhang, Haiyang Feng, Wei 2010-09-10 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2937868 http://www.ncbi.nlm.nih.gov/pubmed/20601697 https://doi.org/10.1074/jbc.M110.136200 en eng American Society for Biochemistry and Molecular Biology http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2937868 http://www.ncbi.nlm.nih.gov/pubmed/20601697 http://dx.doi.org/10.1074/jbc.M110.136200 © 2010 by The American Society for Biochemistry and Molecular Biology, Inc. Computational Biology Text 2010 ftpubmed https://doi.org/10.1074/jbc.M110.136200 2013-09-03T04:42:30Z The conformational stability and activity of Candida antarctica lipase B (CALB) in the polar and nonpolar organic solvents were investigated by molecular dynamics and quantum mechanics/molecular mechanics simulations. The conformation change of CALB in the polar and nonpolar solvents was examined in two aspects: the overall conformation change of CALB and the conformation change of the active site. The simulation results show that the overall conformation of CALB is stable in the organic solvents. In the nonpolar solvents, the conformation of the active site keeps stable, whereas in the polar solvents, the solvent molecules reach into the active site and interact intensively with the active site. This interaction destroys the hydrogen bonding between Ser105 and His224. In the solvents, the activation energy of CALB and that of the active site region were further simulated by quantum mechanics/molecular mechanics simulation. The results indicate that the conformation change in the region of active sites is the main factor that influences the activity of CALB. Text Antarc* Antarctica PubMed Central (PMC) Journal of Biological Chemistry 285 37 28434 28441 |
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Computational Biology |
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Computational Biology Li, Cong Tan, Tianwei Zhang, Haiyang Feng, Wei Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
topic_facet |
Computational Biology |
description |
The conformational stability and activity of Candida antarctica lipase B (CALB) in the polar and nonpolar organic solvents were investigated by molecular dynamics and quantum mechanics/molecular mechanics simulations. The conformation change of CALB in the polar and nonpolar solvents was examined in two aspects: the overall conformation change of CALB and the conformation change of the active site. The simulation results show that the overall conformation of CALB is stable in the organic solvents. In the nonpolar solvents, the conformation of the active site keeps stable, whereas in the polar solvents, the solvent molecules reach into the active site and interact intensively with the active site. This interaction destroys the hydrogen bonding between Ser105 and His224. In the solvents, the activation energy of CALB and that of the active site region were further simulated by quantum mechanics/molecular mechanics simulation. The results indicate that the conformation change in the region of active sites is the main factor that influences the activity of CALB. |
format |
Text |
author |
Li, Cong Tan, Tianwei Zhang, Haiyang Feng, Wei |
author_facet |
Li, Cong Tan, Tianwei Zhang, Haiyang Feng, Wei |
author_sort |
Li, Cong |
title |
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
title_short |
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
title_full |
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
title_fullStr |
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
title_full_unstemmed |
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents: INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS* |
title_sort |
analysis of the conformational stability and activity of candida antarctica lipase b in organic solvents: insight from molecular dynamics and quantum mechanics/simulations* |
publisher |
American Society for Biochemistry and Molecular Biology |
publishDate |
2010 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2937868 http://www.ncbi.nlm.nih.gov/pubmed/20601697 https://doi.org/10.1074/jbc.M110.136200 |
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Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2937868 http://www.ncbi.nlm.nih.gov/pubmed/20601697 http://dx.doi.org/10.1074/jbc.M110.136200 |
op_rights |
© 2010 by The American Society for Biochemistry and Molecular Biology, Inc. |
op_doi |
https://doi.org/10.1074/jbc.M110.136200 |
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Journal of Biological Chemistry |
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285 |
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37 |
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28434 |
op_container_end_page |
28441 |
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1766260391527055360 |