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DOE OSTI · 1669350

RAS Protein Molecular Dynamics Simulations

Neale, Christopher Andrew·Garcia, Angel Enrique
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Abstract

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

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Neale, Christopher Andrew, Garcia, Angel Enrique. 2020-08-01. RAS Protein Molecular Dynamics Simulations. https://doi.org/10.25583/1669350

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