Molecular dynamics studies of an endoglucanase from fusarium oxysporum

Abstract: Use of computational methods to model and design new enzymes with enhanced functionalities is an emerging technology. In this work endoglucanase obtained from Fusarium oxysporum is modeled using homology modeling, and the dynamics of this enzyme in vacuum and water medium is examined to...

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Main Authors:	Noorbatcha, Ibrahim Ali, Waesoho, Shukree, Mohd. Salleh, Hamzah
Format:	Conference or Workshop Item
Language:	English
Published:	2010
Subjects:	TP248.13 Biotechnology
Online Access:	http://irep.iium.edu.my/2388/ http://irep.iium.edu.my/2388/ http://irep.iium.edu.my/2388/1/MD_studies_of_Endoglucanase_proceedings.pdf

id	iium-2388
recordtype	eprints
spelling	iium-23882011-11-23T02:32:05Z http://irep.iium.edu.my/2388/ Molecular dynamics studies of an endoglucanase from fusarium oxysporum Noorbatcha, Ibrahim Ali Waesoho, Shukree Mohd. Salleh, Hamzah TP248.13 Biotechnology Abstract: Use of computational methods to model and design new enzymes with enhanced functionalities is an emerging technology. In this work endoglucanase obtained from Fusarium oxysporum is modeled using homology modeling, and the dynamics of this enzyme in vacuum and water medium is examined to analyze the effect of the environment on the structural and dynamical factors during the simulation. It is shown that the presence of water as the solvent medium has significant effects on the dynamics of the enzyme. The structural compactness of the enzyme increases, and the fluctuations of the backbone and the enzyme as a whole entity, becomes smooth in water. These effects are attributed to the presence of electrostatic network of interactions including hydrogen bonds in the water as the solvent medium. This study shows the importance of including appropriate solvent models in molecular dynamics simulations. 2010-08-04 Conference or Workshop Item PeerReviewed application/pdf en http://irep.iium.edu.my/2388/1/MD_studies_of_Endoglucanase_proceedings.pdf Noorbatcha, Ibrahim Ali and Waesoho, Shukree and Mohd. Salleh, Hamzah (2010) Molecular dynamics studies of an endoglucanase from fusarium oxysporum. In: 1st International Conference on Computation for Science and Technology (ICSST-1), 4-6 August 2010, Chiang Mai, Thailand. http://www.iccst2010.fa.itb.ac.id/
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	TP248.13 Biotechnology
spellingShingle	TP248.13 Biotechnology Noorbatcha, Ibrahim Ali Waesoho, Shukree Mohd. Salleh, Hamzah Molecular dynamics studies of an endoglucanase from fusarium oxysporum
description	Abstract: Use of computational methods to model and design new enzymes with enhanced functionalities is an emerging technology. In this work endoglucanase obtained from Fusarium oxysporum is modeled using homology modeling, and the dynamics of this enzyme in vacuum and water medium is examined to analyze the effect of the environment on the structural and dynamical factors during the simulation. It is shown that the presence of water as the solvent medium has significant effects on the dynamics of the enzyme. The structural compactness of the enzyme increases, and the fluctuations of the backbone and the enzyme as a whole entity, becomes smooth in water. These effects are attributed to the presence of electrostatic network of interactions including hydrogen bonds in the water as the solvent medium. This study shows the importance of including appropriate solvent models in molecular dynamics simulations.
format	Conference or Workshop Item
author	Noorbatcha, Ibrahim Ali Waesoho, Shukree Mohd. Salleh, Hamzah
author_facet	Noorbatcha, Ibrahim Ali Waesoho, Shukree Mohd. Salleh, Hamzah
author_sort	Noorbatcha, Ibrahim Ali
title	Molecular dynamics studies of an endoglucanase from fusarium oxysporum
title_short	Molecular dynamics studies of an endoglucanase from fusarium oxysporum
title_full	Molecular dynamics studies of an endoglucanase from fusarium oxysporum
title_fullStr	Molecular dynamics studies of an endoglucanase from fusarium oxysporum
title_full_unstemmed	Molecular dynamics studies of an endoglucanase from fusarium oxysporum
title_sort	molecular dynamics studies of an endoglucanase from fusarium oxysporum
publishDate	2010
url	http://irep.iium.edu.my/2388/ http://irep.iium.edu.my/2388/ http://irep.iium.edu.my/2388/1/MD_studies_of_Endoglucanase_proceedings.pdf
first_indexed	2023-09-18T20:09:59Z
last_indexed	2023-09-18T20:09:59Z
_version_	1777407413270347776

Molecular dynamics studies of an endoglucanase from fusarium oxysporum

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