RAS Protein Molecular Dynamics Simulations

Neale, Christopher Andrew; Garcia, Angel Enrique

doi:10.25583/1669350

Title: RAS Protein Molecular Dynamics Simulations

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.

Authors:

;

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: 2020-08-01

Other Number(s):: LA-UR-20-25197

DOE Contract Number:: 89233218CNA000001

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); National Institutes of Health (NIH)

Collaborations:: Advanced Computing Solutions for Cancer (JDACS4C); JDACS4C Molecular Level Pilot: Improving Outcomes for RAS-related Cancers

Subject:: 59 BASIC BIOLOGICAL SCIENCES

OSTI Identifier:: 1669350

DOI:: https://doi.org/10.25583/1669350

Citation Formats


                    Neale, Christopher Andrew, and Garcia, Angel Enrique. RAS Protein Molecular Dynamics Simulations.  United States: N. p., 2020. 
        Web.  doi:10.25583/1669350.

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                    Neale, Christopher Andrew, & Garcia, Angel Enrique. RAS Protein Molecular Dynamics Simulations.  United States.  doi:https://doi.org/10.25583/1669350

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                    Neale, Christopher Andrew, and Garcia, Angel Enrique. 2020.  
"RAS Protein Molecular Dynamics Simulations".  United States.  doi:https://doi.org/10.25583/1669350.  https://www.osti.gov/servlets/purl/1669350. Pub date:Sat Aug 01 00:00:00 EDT 2020

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@article{osti_1669350,

  title        = {RAS Protein Molecular Dynamics Simulations},

  author       = {Neale, Christopher Andrew and Garcia, Angel Enrique},

  abstractNote = {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.},

  doi          = {10.25583/1669350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.25583/1669350

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Works referencing / citing this record:

The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling
journal, March 2020

Neale, Chris; García, Angel E.
Biophysical Journal, Vol. 118, Issue 5
https://doi.org/10.1016/j.bpj.2019.12.039

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Title: RAS Protein Molecular Dynamics Simulations

Abstract

Citation Formats

The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling journal, March 2020

The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling
journal, March 2020