XAFS Debye-Waller factors for deformed hemes and metal substituted hemes

Authors

Nicholas Dimakis, The University of Texas Rio Grande ValleyFollow
T. Mion
C. Ramirez
G. Bunker

Document Type

Article

Publication Date

1-1-2009

Abstract

We present an efficient and accurate method for calculating XAFS Debye-Waller factors for deformed active sites of hemoproteins and metal substituted hemes. Based on the Normal Coordinate Structural Decomposition scheme, the deformation of the porphyrin macrocycle is expressed as a linear combination of the normal modes of the planar species. In our approach, we identify the modes that contribute most to the deformation. Small metal-porphyrin structures which match the macrocycle structural deformation of the deformed hemoprotein site are used to calculate the Debye-Waller parameters at sample's temperature. The Debye-Waller factors are directly obtained by calculating the normal mode spectrum of the corresponding metal-porphyrin structure using Density Functional Theory. Our method is tested on Ni-tetraadamantyl porphyrin and cytochrome c structures with more than 500 available scattering paths. © 2009 IOP Publishing Ltd.

Comments

© Journal of Physics: Conference Series. Original version available at: http://doi.org/10.1088/1742-6596/190/1/012198

Recommended Citation

Dimakis, N., T. Mion, C. Ramirez, and G. Bunker. "XAFS Debye-Waller factors for deformed hemes and metal substituted hemes." In Journal of Physics: Conference Series, vol. 190, no. 1, p. 012198. IOP Publishing, 2009. http://doi.org/10.1088/1742-6596/190/1/012198

Publication Title

Journal of Physics: Conference Series

DOI

10.1088/1742-6596/190/1/012198