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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

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/OLCF/1361049 is provided by the U.S. Department of Energy, project STF008 under Contract N/A. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.

Category

  • 59 BASIC BIOLOGICAL SCIENCES,
  • 60 APPLIED LIFE SCIENCES

Keywords

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