trajectories for: Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations

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