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: ---------------------- Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations Andreas Haahr Larsen*, Lilya Tata*, Laura John &amp; Mark S.P. Sansom Department of Biochemistry, University of Oxford, Oxford, United Kingdom, OX1 3QU PLOS comp biol (in press) ------------------------- ** 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.<br> 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