2006 | OriginalPaper | Buchkapitel
A Simplified Myoglobin Model for Molecular Dynamics Calculations
verfasst von : Federico Filomia, Noelia Faginas Lago
Erschienen in: Computational Science and Its Applications - ICCSA 2006
Verlag: Springer Berlin Heidelberg
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The Myoglobin active site has been investigated using Molecular dynamics means in order to model its behaviour as gas molecules carrier. The simulations carried out using the Dl_poly package and the Dreiding force field were able to rationalize some of the observed properties of the system and well compared with DFT results.