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Pancreatic Ribonucleases Superfamily Dynamics

  • Agarwal, Pratul | Oak Ridge National Laboratory
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Overview

Description

This data set consists of molecular dynamics simulations based flexibility/dynamics derived for family members of pancreatic ribonucleases. The results are based on two independent 0.5 microsecond trajectories for each of the 23 members. The flexibility is computed at aggregation of first ten quasi-harmonic modes, and indicated in the temperature factor column of PDB (protein data bank) file format.

Funding resources

DOE contract number

N/A

Originating research organization

University of Tennessee, Knoxville

Sponsoring organization

Office of Science (SC)

Details

DOI

10.13139/OLCF/1361049

Release date

May 30, 2017

Dataset

Dataset type

AS Animations/Simulations

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Category

  • 59 BASIC BIOLOGICAL SCIENCES,
  • 60 APPLIED LIFE SCIENCES

Keywords

  • Protein dynamics,
  • molecular simulations,
  • enzymes,
  • flexibility