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The effects of gas phase on the protein conformation a molecular dynamics study on Eotaxin-3 Cytokine

Ahmad Khairudin, N. B. and Wahab, H. A. and Samian, M. R. and Najimudin, N. (2008) The effects of gas phase on the protein conformation a molecular dynamics study on Eotaxin-3 Cytokine. Journal of Chemical and Natural Resources Engineering - Modeling Innovation, 2 (Sp ed.). pp. 18-28. ISSN 1823-5255

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Abstract

In the current work, the structure of the enzyme CC chemokine eotaxin-3 (IG2S) was chosen as a case study to investigate the effects of gas phase on the protein conformation using molecular dynamics simulation. Generally, simulating proteins in the gas phase tend to suffer from various drawbacks, among which excessive numbers of proteinprotein hydrogen bonds. However, current results showed that the effects of gas phase simulation on IG2S did not amplify the protein-protein hydrogen bonds. It was also found that some of the hydrogen bonds which were crucial in maintaining the secondary structural elements were disrupted.

Item Type:Article
Additional Information:Special edition : Modeling Innovation
Uncontrolled Keywords:molecular dynamics, gas phase simulation, CC Chemokine Eotaxin-3
Subjects:T Technology > TP Chemical technology
Divisions:Chemical and Natural Resources Engineering (Formerly known)
ID Code:8546
Deposited By: Norshiela Buyamin
Deposited On:30 Apr 2009 05:29
Last Modified:24 Jul 2012 01:26

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