Supporting data for "Recalibration of protein interactions in Martini 3"
收藏资源简介：
Coarse-grained molecular dynamics simulations from "Recalibration of protein interactions in Martini 3". Simulations were run with the Martini 3.0 force field, as well as several modified versions of Martini 3.0 in which the well-depth, ε, in the Lennard-Jones potential between all protein and water beads was rescaled by a factor <em>λ</em><sub>PW</sub>, ε in the Lennard-Jones potential between all protein beads was rescaled by a factor <em>λ</em><sub>PP</sub>, or ε in the Lennard-Jones potential between all protein backbone and water beads was rescaled by a factor <em>λ</em><sub>PW-BB</sub>. The simulation files are organized into one tar file for each rescaling approach. The simulation files are in xtc format, and are accompanied by a structure in gro format that can be used for system topology. There is also a tar file containing the atomistic starting structures used to set up the simulations (in pdb format).
