Pancreatic Ribonucleases Superfamily Dynamics
- Agarwal, Pratul | Oak Ridge National Laboratory
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/AOriginating research organization
University of Tennessee, KnoxvilleSponsoring organization
Office of Science (SC)Details
DOI
10.13139/OLCF/1361049Release date
May 30, 2017Dataset
Dataset type
AS Animations/SimulationsAcknowledgements
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