PReSTO supports Swedish integrated structural biology

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 large-scale Swedish National Infrastructure of Computing (SNIC). 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.

Please find a PDF status report on PReSTO shared at the SweProt meeting in June 2021.