Molecular dynamics trajectory compression with a coarse-grained model.
Molecular dynamics trajectories are very data-intensive thereby limiting sharing and archival of such data. One possible solution is compression of trajectory data. Here, trajectory compression based on conversion to the coarse-grained model PRIMO is proposed. The compressed data is about one third of the original data and fast decompression is possible with an analytical reconstruction procedure from PRIMO to all-atom representations. This protocol largely preserves structural features and to a more limited extent also energetic features of the original trajectory.
Michigan State University, East Lansing.
Yi-Ming
YM
Cheng
Srinivasa Murthy
SM
Gopal
Sean M
SM
Law
Michael
M
Feig
D000596:Amino Acids / Q000737:chemistry; D019295:Computational Biology; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
D000596:Amino Acids; D011506:Proteins