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A Multiscale Model for Virus Capsid Dynamics

Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environme...

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Detalles Bibliográficos
Autores principales: Chen, Changjun, Saxena, Rishu, Wei, Guo-Wei
Formato: Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2836135/
https://www.ncbi.nlm.nih.gov/pubmed/20224756
http://dx.doi.org/10.1155/2010/308627
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author Chen, Changjun
Saxena, Rishu
Wei, Guo-Wei
author_facet Chen, Changjun
Saxena, Rishu
Wei, Guo-Wei
author_sort Chen, Changjun
collection PubMed
description Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environment poses a fabulous challenge to theoretical description and prediction. In this work, we propose a differential geometry-based multiscale paradigm to model complex biomolecule systems. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum domain of the fluid mechanical description of the aquatic environment from the microscopic discrete domain of the atomistic description of the biomolecule. A multiscale action functional is constructed as a unified framework to derive the governing equations for the dynamics of different scales. We show that the classical Navier-Stokes equation for the fluid dynamics and Newton's equation for the molecular dynamics can be derived from the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows.
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spelling pubmed-28361352010-03-11 A Multiscale Model for Virus Capsid Dynamics Chen, Changjun Saxena, Rishu Wei, Guo-Wei Int J Biomed Imaging Research Article Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environment poses a fabulous challenge to theoretical description and prediction. In this work, we propose a differential geometry-based multiscale paradigm to model complex biomolecule systems. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum domain of the fluid mechanical description of the aquatic environment from the microscopic discrete domain of the atomistic description of the biomolecule. A multiscale action functional is constructed as a unified framework to derive the governing equations for the dynamics of different scales. We show that the classical Navier-Stokes equation for the fluid dynamics and Newton's equation for the molecular dynamics can be derived from the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Hindawi Publishing Corporation 2010 2010-03-09 /pmc/articles/PMC2836135/ /pubmed/20224756 http://dx.doi.org/10.1155/2010/308627 Text en Copyright © 2010 Changjun Chen et al. https://creativecommons.org/licenses/by/3.0/This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Chen, Changjun
Saxena, Rishu
Wei, Guo-Wei
A Multiscale Model for Virus Capsid Dynamics
title A Multiscale Model for Virus Capsid Dynamics
title_full A Multiscale Model for Virus Capsid Dynamics
title_fullStr A Multiscale Model for Virus Capsid Dynamics
title_full_unstemmed A Multiscale Model for Virus Capsid Dynamics
title_short A Multiscale Model for Virus Capsid Dynamics
title_sort multiscale model for virus capsid dynamics
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2836135/
https://www.ncbi.nlm.nih.gov/pubmed/20224756
http://dx.doi.org/10.1155/2010/308627
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