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Title: Pancreatic Ribonucleases Superfamily Dynamics

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.
Authors:
Publication Date:
Product Type:
Dataset
Research Org(s):
ORNL-OLCF (Oak Ridge Leadership Computing Facility); University of Tennessee, Knoxville
Sponsoring Org:
USDOE Office of Science (SC); U.S. National Institutes of Health (NIH), National Institute of General Medical Sciences (NIGMS)
Subject:
59 BASIC BIOLOGICAL SCIENCES; 60 APPLIED LIFE SCIENCES; Protein dynamics; molecular simulations; enzymes; flexibility
OSTI Identifier:
1361049

Agarwal, Pratul. Pancreatic Ribonucleases Superfamily Dynamics. United States: N. p., Web. doi:10.13139/OLCF/1361049.
Agarwal, Pratul. Pancreatic Ribonucleases Superfamily Dynamics. United States. doi:10.13139/OLCF/1361049.
Agarwal, Pratul. 2016. "Pancreatic Ribonucleases Superfamily Dynamics". United States. doi:10.13139/OLCF/1361049. https://www.osti.gov/servlets/purl/1361049.
@misc{osti_1361049,
title = {Pancreatic Ribonucleases Superfamily Dynamics},
author = {Agarwal, Pratul},
abstractNote = {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.},
doi = {10.13139/OLCF/1361049},
year = {2016},
month = {1} }
  1. The Oak Ridge Leadership Computing Facility (OLCF) was established at Oak Ridge National Laboratory in 2004 with the mission of accelerating scientific discovery and engineering progress by providing outstanding computing and data management resources to high-priority research and development projects. OLCF unveiled Titan in 2013, which is capable of 27 petaflops. Titan is one of the first hybrid architecture systems—a combination of graphics processing units (GPUs), and the more conventional central processing units (CPUs) that have served as number crunchers in computers for decades. The OLCF gives the world’s most advanced computational researchers an opportunity to tackle problems that wouldmore » be unthinkable on other systems. The DOI Portal can be found at https://doi.ccs.ornl.gov/. « less
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