Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'

10.13139/OLCF/1674982

These trajectories, scripts, and analysis performed on Summit underly the work published as 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'. The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.

Published: 2020-12-31 11:09:05 Download Dataset

Dataset Properties

Field Value
Authors
  • Vermaas, Josh Oak Ridge National Laboratory
  • Sarkar, Daipayan Oak Ridge National Laboratory
  • Streitwieser, Ellen Oak Ridge National Laboratory
  • Fiorin, Giacomo Oak Ridge National Laboratory
  • Skeel, Robert Oak Ridge National Laboratory
  • Singharoy, Abhishek Oak Ridge National Laboratory
  • Vant, John Wyatt Oak Ridge National Laboratory
Project Identifier BIP115
Dataset Type AS Animations/Simulations
Subjects
  • 59 BASIC BIOLOGICAL SCIENCES
Keywords
  • Multi-Map
  • Replica-exchange umbrella sampling
  • steered molecular dynamics
Software Needed VMD was used for visualization, python and libraries were used for analysis and plotting.
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC)
DOE Contract DE-AC05-00OR22725
Related Identifiers
  • IsSupplementTo (DOI) 10.1063/5.0022433

Acknowledgements

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

*Support for 10.13139/OLCF/1674982 is provided by the U.S. Department of Energy, project BIP115 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.