Molecular dynamics simulation of chitin nanocrystal-water interfaces

This is the data repository for the paper "­Probing the structural details of chitin nanocrystal-water interfaces by three-dimensional atomic force microscopy" by Ayhan Yurtsever, Pei-Xi Wang, Fabio Priante, Ygor Morais Jaques, Kazuki Miyata, Mark J. MacLachlan, Adam S. Foster, and Takeshi Fukuma.

It contains:

- The system's starting geometry (water-chitin.pdb)

- The production trajectory, in .dcd format (nvt_prod_chitin.tar.xz, uncompressed size 1.9 GB)

- The resulting water density, in .cube format, computed on each of the chitin surfaces (chitin_cube_densities_vmd.tar.xz, uncompressed size 3.1 GB)