PReSTO is a software stack for integrated structural biology adapted to high performance compute resources at the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the local MAX IV compute cluster. Structural biologists use Macromolecular X-ray crystallography (MX), X-ray Free Electron Lasers (XFEL), Nuclear Magnetic Resonance (NMR), cryo Electron Microscopy (cryo-EM), Neutron scattering (NMX) and Small-Angle X-ray Scattering (SAXS) to determine 3D structures of macromolecules such as proteins, DNA and RNA. Today in September 2023 software for MX, cryo-EM, NMR, XFEL are available in PReSTO and SAXS software installations are progressing.
The multi-purpose and multi-technique approach to characterize how macromolecules and their assemblies interact with virus and other pathogens in space and time is known as integrated structural biology. Swedish SciLifeLab recently launched a new Integrated Structural Biology (ISB) platform and PReSTO will connect data generating structural biology infrastructures with the recently created NAISS National Academic Infrastructure for Supercomputing in Sweden. Connecting large-scale experimental infrastructures with large-scale compute infrastructures will benefit Swedish research.
Structural biology is a subset of a larger Swedish effort known as Data Driven Life Science (DDLS) that will benefit structural biologists when addressing complex research questions involving machine learning and artificial intelligence when stretching towards cellular length scales and dynamic events of life via synchrotron X-ray tomography, correlative microscopy and molecular dynamics simulations.
Today structural biologists experience an increasing amount of experimental raw data being collected by modern photon counting detectors at national and international facilities such as the Swedish MAX IV light source for MX and SAXS, the Swedish NMR Centre and the cryo-EM facilities at Science For Life laboratories that requires research driven computational and storage solutions.
All software authors and NAISS
startup info for CryoEM
List of issues
MX branch of PReSTO
startup info for NMR
people involved in PReSTO
launches GUI at login or a single compute node
PReSTO version control and releases
Links to home, citations and licences
use slurm from Phenix GUI
startup info for SSX including XFEL