Chemical Product and Process Modeling, Volume (6), No (1), Year (2011-1) , Pages (1-19)

Title : ( Coarse-Grained Molecular Dynamics Simulation of Lysozyme Protein Crystals )

Authors: Nafishe Farhadian , Mojtaba Shariaty-Niassar , Kourosh Malek , Ali Maghari ,
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Many biological phenomena of interest occur on a time scale that is too great to be studied by atomistic simulations. The use of coarse-graining methods to represent a system can alleviate this restriction by reducing the number of degrees of freedom thus extending the time and length scale in molecular modeling. Coarse-grained molecular dynamics (CGMD) technique was employed to simulate diffusion of water in the nanopores of lysozyme protein crystals. Good agreement was obtained between the atomistic and CG simulations in view of the stability of the protein crystal structure and water transport properties. Our simulations demonstrate that the CG method is a suitable technique for simulation the solvent diffusion process in the lysozyme protein crystal and also can be a good technique to predict the behavior of solvent and solutes in the biological systems at longer length and time scales.

Keywords

, diffusion, nanoporous materials, protein crystals, biological
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@article{paperid:1028987,
author = {Farhadian, Nafishe and Mojtaba Shariaty-Niassar and Kourosh Malek and Ali Maghari},
title = {Coarse-Grained Molecular Dynamics Simulation of Lysozyme Protein Crystals},
journal = {Chemical Product and Process Modeling},
year = {2011},
volume = {6},
number = {1},
month = {January},
issn = {1934-2659},
pages = {1--19},
numpages = {18},
keywords = {diffusion; nanoporous materials; protein crystals; biological systems},
}

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%0 Journal Article
%T Coarse-Grained Molecular Dynamics Simulation of Lysozyme Protein Crystals
%A Farhadian, Nafishe
%A Mojtaba Shariaty-Niassar
%A Kourosh Malek
%A Ali Maghari
%J Chemical Product and Process Modeling
%@ 1934-2659
%D 2011

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