Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations
Presented at the 248th National Meeting of the American Chemical Society (ACS), San Francisco, California on August 13, 2014. Solvents play a major role in changing biomolecule structure, dynamics and functions. The main objective of this project is to use molecular dynamics simulations to shed ligh...
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American Chemical Society
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ftwichitau:oai:soar.wichita.edu:10057/11167 2023-05-15T14:04:20+02:00 Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations Dahanayake, Jayangika Niroshani Mitchell-Koch, Katie R. 2014-08-10 http://hdl.handle.net/10057/11167 en_US eng American Chemical Society Abstracts of Papers of the American Chemical Society;248 Dahanayake, Jayangika Niroshani; Mitchell-Koch, Katie R. 2014. Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations. Abstracts of Papers of the American Chemical Society, Volume: 248 Meeting Abstract: 477-PHYS 0065-7727 WOS:000349167404194 http://hdl.handle.net/10057/11167 Copyright © 2015 American Chemical Society Abstract 2014 ftwichitau 2022-06-06T08:33:48Z Presented at the 248th National Meeting of the American Chemical Society (ACS), San Francisco, California on August 13, 2014. Solvents play a major role in changing biomolecule structure, dynamics and functions. The main objective of this project is to use molecular dynamics simulations to shed light on enzyme-solvent interactions between Candida antarctica lipase B and non-aqueous solvents. The enzyme studied, Candida antarctica lipase B, has applications in industrial-scale synthesis and has been shown to be highly promiscuous and solvent compatible. Presented here are molecular dynamics studies of Candida antarctica lipase B enzyme with n-butanol and acetonitrile solvents using GROMACS software. These simulation results are an important step in understanding how this enzyme changes its structural, dynamical and functional properties in the presence of these non-aqueous solvents. Other/Unknown Material Antarc* Antarctica Wichita State University: SOAR (Shocker Open Access Repository) |
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Wichita State University: SOAR (Shocker Open Access Repository) |
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ftwichitau |
language |
English |
description |
Presented at the 248th National Meeting of the American Chemical Society (ACS), San Francisco, California on August 13, 2014. Solvents play a major role in changing biomolecule structure, dynamics and functions. The main objective of this project is to use molecular dynamics simulations to shed light on enzyme-solvent interactions between Candida antarctica lipase B and non-aqueous solvents. The enzyme studied, Candida antarctica lipase B, has applications in industrial-scale synthesis and has been shown to be highly promiscuous and solvent compatible. Presented here are molecular dynamics studies of Candida antarctica lipase B enzyme with n-butanol and acetonitrile solvents using GROMACS software. These simulation results are an important step in understanding how this enzyme changes its structural, dynamical and functional properties in the presence of these non-aqueous solvents. |
format |
Other/Unknown Material |
author |
Dahanayake, Jayangika Niroshani Mitchell-Koch, Katie R. |
spellingShingle |
Dahanayake, Jayangika Niroshani Mitchell-Koch, Katie R. Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
author_facet |
Dahanayake, Jayangika Niroshani Mitchell-Koch, Katie R. |
author_sort |
Dahanayake, Jayangika Niroshani |
title |
Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
title_short |
Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
title_full |
Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
title_fullStr |
Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
title_full_unstemmed |
Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations |
title_sort |
analysis of enzyme and solvent dynamics of candida antarctica lipase b in non-aqueous solvents using molecular dynamics simulations |
publisher |
American Chemical Society |
publishDate |
2014 |
url |
http://hdl.handle.net/10057/11167 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
Abstracts of Papers of the American Chemical Society;248 Dahanayake, Jayangika Niroshani; Mitchell-Koch, Katie R. 2014. Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations. Abstracts of Papers of the American Chemical Society, Volume: 248 Meeting Abstract: 477-PHYS 0065-7727 WOS:000349167404194 http://hdl.handle.net/10057/11167 |
op_rights |
Copyright © 2015 American Chemical Society |
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