Studying Interactions by Molecular Dynamics Simulations at High Concentration.

Molecular dynamics simulations have been used to study molecular encounters and recognition. In recent works, simulations using high concentration of interacting molecules have been performed. In this paper, we consider the practical problems for setting up the simulation and to analyse the results...

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Detalles Bibliográficos
Publicado en:	Journal of Biomedicine & Biotechnology Vol. 2012; pp. 1 - 10
Autores principales:	Fogolari, Federico, Corazza, Alessandra, Toppo, Stefano, Tosatto, Silvio C. E., Viglino, Paolo, Ursini, Fulvio, Esposito, Gennaro
Formato:	equations & formulas pictorial research tables/charts Journal Article
Publicado:	Wiley-Blackwell 2012
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	Molecular dynamics simulations have been used to study molecular encounters and recognition. In recent works, simulations using high concentration of interacting molecules have been performed. In this paper, we consider the practical problems for setting up the simulation and to analyse the results of the simulation. The simulation of beta 2-microglobulin association and the simulation of the binding of hydrogen peroxide by glutathione peroxidase are provided as examples.