Outputs of molecular dynamics simulations of two NS1 ZIKV variants in the membrane presence

Files corresponding to outputs obtained through Molecular Dynamics (MD) simulations of two Non-structural (NS) proteins 1 of the Zika virus from Uganda (ZIKV-UG) and Brazil (ZIKV-BR). Simulations were performed using GROMACS 5.1.5 or later versions. Systems were built based on atomistic models (https://zenodo.org/record/5608521#.YvDNZTlBzJw) and converted to a coarse-grained representation employing MARTINI 2.2p ElNeDyn. It was assumed to be NS1 systems in <em>apo</em> and <em>holo</em> forms (<em>i.e.</em>, in the absence and presence of a lipid bilayer, respectively). The membrane model tries to reproduce a lipid concentration of an endoplasmic reticulum lipid bilayer. <em>Holo</em> and <em>apo</em> systems were simulated until they reached 20 and 10 µs, respectively. Trajectories do not include water molecules. For the specific case of <em>holo</em> systems, frames were skipped every 5 frames, which means that processed trajectories are equivalent to simulations when it is recorded every 1000 ps. More details can be found at https://doi.org/10.1021/acs.jcim.2c01461 Note: Some topology and index files important for MD analysis are also present.