THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS

Proteins play important roles in body metabolism. However, to reveal hydration effects, it is cost computing especially for all-atom calculation. Coarse-grained method is one of potential solution to reduce the calculation and computable in longer timescale. Furthermore, the protein of Azurin is in...

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Main Author:	FITRASARI (NIM: 20215007), DIAN
Format:	Theses
Language:	Indonesia
Online Access:	https://digilib.itb.ac.id/gdl/view/21722
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Institution:	Institut Teknologi Bandung
Language:	Indonesia

id	id-itb.:21722
spelling	id-itb.:217222017-09-27T14:41:06ZTHE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS FITRASARI (NIM: 20215007), DIAN Indonesia Theses INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/21722 Proteins play important roles in body metabolism. However, to reveal hydration effects, it is cost computing especially for all-atom calculation. Coarse-grained method is one of potential solution to reduce the calculation and computable in longer timescale. Furthermore, the protein of Azurin is interesting protein and potentially applicable to cancer medicine for the stability property reason. We <br /> <br /> <br /> investigate the effects of hydration on Azurin, the conformation and the stabilities. Furthermore, we analyze the free-energy of the conformation system to find the <br /> <br /> <br /> favorable structure using free energy perturbation (FEP) calculation. Our calculation results show that free energy value of azurin is -136.9 kJ/mol. It shows a good agreement with experimental results with relative error index remained at 0.07%. text
institution	Institut Teknologi Bandung
building	Institut Teknologi Bandung Library
continent	Asia
country	Indonesia Indonesia
content_provider	Institut Teknologi Bandung
collection	Digital ITB
language	Indonesia
description	Proteins play important roles in body metabolism. However, to reveal hydration effects, it is cost computing especially for all-atom calculation. Coarse-grained method is one of potential solution to reduce the calculation and computable in longer timescale. Furthermore, the protein of Azurin is interesting protein and potentially applicable to cancer medicine for the stability property reason. We <br /> <br /> <br /> investigate the effects of hydration on Azurin, the conformation and the stabilities. Furthermore, we analyze the free-energy of the conformation system to find the <br /> <br /> <br /> favorable structure using free energy perturbation (FEP) calculation. Our calculation results show that free energy value of azurin is -136.9 kJ/mol. It shows a good agreement with experimental results with relative error index remained at 0.07%.
format	Theses
author	FITRASARI (NIM: 20215007), DIAN
spellingShingle	FITRASARI (NIM: 20215007), DIAN THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
author_facet	FITRASARI (NIM: 20215007), DIAN
author_sort	FITRASARI (NIM: 20215007), DIAN
title	THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
title_short	THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
title_full	THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
title_fullStr	THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
title_full_unstemmed	THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS
title_sort	effects of hydration on protein of azurin using coarse-grained method and the free-energy analysis
url	https://digilib.itb.ac.id/gdl/view/21722
_version_	1822920273002758144

THE EFFECTS OF HYDRATION ON PROTEIN OF AZURIN USING COARSE-GRAINED METHOD AND THE FREE-ENERGY ANALYSIS

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