Molecular Structures and Solvation of Free Monomeric and Dimeric Ferriheme in Aqueous Solution: Insights from Molecular Dynamics Simulations and Extended X-ray Absorption Fine Structure Spectroscopy

2014 ◽  
Vol 53 (20) ◽  
pp. 10811-10824 ◽  
Author(s):  
David Kuter ◽  
Victor Streltsov ◽  
Natalia Davydova ◽  
Gerhard A. Venter ◽  
Kevin J. Naidoo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Fine Structure ◽  
Molecular Dynamics Simulations ◽  
Molecular Structures ◽  
X Ray ◽  
Absorption Fine ◽  
Dynamics Simulations ◽  
X Ray Absorption

Molecular dynamics simulations of EXAFS in germanium

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Janis Timoshenko ◽  
Alexei Kuzmin ◽  
Juris Purans
Keyword(s):  
Molecular Dynamics ◽  
Fine Structure ◽  
Molecular Dynamics Simulations ◽  
Multiple Scattering ◽  
Thermal Effects ◽  
Single Scattering ◽  
X Ray ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
X Ray Absorption

AbstractClassical molecular dynamics simulations have been performed for crystalline germanium with the aim to estimate the thermal effects within the first three coordination shells and their influence on the single-scattering and multiple-scattering contributions to the Ge K-edge extended x-ray absorption fine structure (EXAFS).

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