GPU Accelerated Cryo-EM using RELION: From Workstation to Supercomputer
Cryo-EM & the Emergence of Massive Datasets With advancements in automation, compute power and visual technology, the scope and complexity of datasets used in cryo-EM have grown substantially. However, various…
LAMMPS Patch Release 19 July 2019
New LAMMPS Patch Release Update LAMMPS Changes since patch release 18 June 2019: optimized version of SNAP potential in KOKKOS package, Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL),…
Deep Learning Meets Molecular Dynamics: “Predicting Correctness of Protein Complex Binding Operations”- An Interview With Stanford Students
For this blog post, James Montantes from Exxact sat down with some Stanford CS students to discuss their project “Predicting Correctness of Protein Complex Binding Operations” that was presented at the CS229…
LAMMPS Patch Release 18 June 2019
Changes since patch release 5 June 2019: using PLUMED to compute committor with LAMMPS, PR #1516, Gareth Tribello, Queen’s U Belfast) correctly support hybrid pair styles with computes from the USER-TALLY…
A Summary of DeepMind’s Protein Folding Upset at CASP13
At last year’s Critical Assessment of protein Structure Prediction competition (CASP13), researchers from DeepMind made headlines by taking the top position in the free modeling category by a considerable margin,…