PReSTO is a software stack for integrated structural biology adapted to high performance compute resources at Swedish National Infrastructure for Computing (SNIC) 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. A lot of MX software is already available and software installations for cryo-EM, NMR and XFEL 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 Platform (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 the cryo-EM facilities at Science For Life laboratories that requires research driven computational and storage solutions.
PReSTO presntations and posters from SwePROT meetings in Tällberg and Integrated Structural Biology course organised by InfraLife
step-by-step guide
All software authors and NAISS
startup info for CryoEM
List of issues
MX branch of PReSTO
startup info for NMR
people involved in PReSTO
2013-2023
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 XFEL
Guides, documentation and FAQ.
Applying for projects and login accounts.