trajectories for: Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations
Description
Coarse-grained trajectories produced and analysed for publication:
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Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations
Andreas Haahr Larsen*, Lilya Tata*, Laura John & Mark S.P. Sansom
Department of Biochemistry, University of Oxford, Oxford, United Kingdom, OX1 3QU
PLOS comp biol (in press)
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** file overview**
md_X.xtc: (X=0..14) 15 repeated CG simulations (1500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer. The repeats differ in the rotation of the initial frame.
final_cg2at_aligned.pdb: initial frame for AT (after CG2AT)
prod_cym_cent_repX.xtc (X=1,2,3) 3 repeated AT sims (500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer.
** scripts for reproduction at GitHub**
scripts and files for reproduction are available at: https://github.com/andreashlarsen/Larsen-Tata2021-FYVE
Files
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