Comparing Membrane Simulations to Scattering Experiments: Introducing the SIMtoEXP Software

Comparing Membrane Simulations to Scattering Experiments: Introducing the SIMtoEXP Software SIMtoEXP is a software package designed to facilitate the comparison of biomembrane simulations with experimental X-ray and neutron scattering data. It has the following features: (1) Accepts number density profiles from simulations in a standard but flexible format. (2) Calculates the electron density ε(z) and neutron scattering length density ν(z) profiles along the z direction (i.e., normal to the membrane) and their respective Fourier transforms (i.e., F ε [q z ] and F ν [q z ]). The resultant four functions are then displayed graphically. (3) Accepts experimental F ε (q z ) and F ν (q z ) data for graphical comparison with simulations. (4) Allows for lipids and other large molecules to be parsed into component groups by the user and calculates the component volumes following Petrache et al. (Biophys J 72:2237–2242, 1997). The software then calculates and displays the contributions of each component group as volume probability profiles, ρ(z), as well as the contributions of each component to ε(z) and ν(z). The Journal of Membrane Biology Springer Journals

Comparing Membrane Simulations to Scattering Experiments: Introducing the SIMtoEXP Software

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Copyright © 2010 by Her Majesty the Queen in Right of UK
Life Sciences; Human Physiology ; Biochemistry, general
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