Paper Title:
Nanocomputation of Mechanical Properties in Nanobio Membrane
  Abstract

It is very essential to know mechanical properties in different regions of nanobio membrane as one of the most important parts of living systems. Here the coarse-grained (CG) simulations method have been used to study the pressure profile in a system including nanobio membrane and water. CG simulations have become an important tool to study many biomolecular processes, exploring scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization has been ignored in the initial CG water molecules model. Given the important role of water as a solvent in biological systems, its treatment is very important to the properties derived from simulation studies. Till now two models have been parameterized to simulate water: i) standard MARTINI water and ii) polarizable coarse-grained water model. Both of mentioned water models are proper to be used in combination with the CG MARTINI force field. In this work both of these models have been used for simulation. One micro second CG molecular dynamics simulation has been done for two separate systems. Each system includes water and hydrated 1-palmitoyl-2-oleoyl-1-sn-3-phosphatidylcholine (POPC) lipid nanobio membrane. The difference between two systems is in simulated water models that one system has standard MARTINI water and the other one has polarizable water. In each case pressure profile calculation has been done via Virial pressure theorem. Results indicate that using polarizable water model leads to higher picks in pressure profile in water region near surface of nanobio membrane. This can be related to density of polarizable water and also may play role as a small barrier.

  Info
Periodical
Chapter
Chapter 19: Nanofabrication, Nanometrology and Applications
Edited by
Wu Fan
Pages
3883-3887
DOI
10.4028/www.scientific.net/AMM.110-116.3883
Citation
N. Maftouni, M. Amininassab, M. N. Mello, S. Marink, "Nanocomputation of Mechanical Properties in Nanobio Membrane", Applied Mechanics and Materials, Vols. 110-116, pp. 3883-3887, 2012
Online since
October 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Guang Jin Wang, Xiang Yun Kong, Yi Lei Gu, Chun He Yang
Abstract:The strength parameters of granular coarse-grained soil are the critical factor that affects the stability of ultra-high dump. The soil...
873
Authors: Han Xu, Xi Bao Rao, Bin Huang, Jia Jun Pan, Yun Chen
Abstract:The initial soaking of coarse-grained soil will trigger significant slaking deformation of this material. In order to study the slaking...
3637
Authors: Bo Du, Zi Lu Wang, Xue Hao He
Chapter 01: Organization, Defects and Performance of Material
Abstract:A coarse-grained force field for poly (methylmethacrylate-b-2-vinyl pyridine) is developed based on the Iterative Boltzmann Inversion method....
123
Authors: Guang Jin Wang, Yue Tong Si, Xiang Yun Kong
Chapter 9: Electronic and Multifunctional Materials Technology
Abstract:The significant particle size grading and the particle breakage of deep soils are two major characteristics of super-high dumping-site. Based...
1037
Authors: Bo Du, Zi Lu Wang, Xue Hao He
Chapter 2: Chemical Materials and Technologies
Abstract:Replica exchange molecular dynamics simulations of coarse-grained poly- methylmethacrylate(PMMA) chains are performed. The coarse-grained...
199