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Pancreatic Ribonucleases Superfamily Dynamics

    Pratul Agarwal | Oak Ridge National Laboratory
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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 Information

DOE Contract Number

N/A

Originating Research Organization

University of Tennessee, Knoxville

Sponsoring Organization

Office of Science (SC)

Details

DOI

https://doi.org/10.13139/OLCF/1361049

Release Date

May 30, 2017

Subject

59 BASIC BIOLOGICAL SCIENCES, 60 APPLIED LIFE SCIENCES

Keywords

Protein dynamics, molecular simulations, enzymes, flexibility

Dataset

Dataset Type

AS Animations/Simulations

Cite This Dataset:

Agarwal, P. (2017). Pancreatic Ribonucleases Superfamily Dynamics. Oak Ridge National Laboratory. https://doi.org/10.13139/OLCF/1361049.

Acknowledgements

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