1.2k citations · 2.2k across the 3 of their papers we have counts for
3 papers
Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS
Szilárd Páll, Artem Zhmurov, Paul Bauer +5
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude perfor…
The eBDIMS path-sampling server: generation, classification and interactive visualization of protein ensembles and transition pathways in 2D-motion space
Laura Orellana, Johan Gustavsson, Cathrine Bergh +2
The recent rise of cryo-EM and X-ray high-throughput techniques is providing a wealth of new structures trapped in different conformations. Understanding how proteins transition be…
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
Páll Szilárd, Mark James Abraham, Carsten Kutzner +2
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and mu…