RAS Protein Molecular Dynamics Simulations
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Los Alamos National Laboratory
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); National Institutes of Health (NIH)
- Contributing Organization:
- Advanced Computing Solutions for Cancer (JDACS4C); JDACS4C Molecular Level Pilot: Improving Outcomes for RAS-related Cancers
- DOE Contract Number:
- 89233218CNA000001
- OSTI ID:
- 1669350
- Report Number(s):
- LA-UR-20-25197
- Availability:
- User account required to download the data.
- Country of Publication:
- United States
- Language:
- English
The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling
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journal | March 2020 |
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