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AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …
resources to explore the time-dependent dynamics of molecular systems. We use this …
Scaling neural simulations in STACS
As modern neuroscience tools acquire more details about the brain, the need to move
towards biological-scale neural simulations continues to grow. However, effective …
towards biological-scale neural simulations continues to grow. However, effective …
Investigating a Novel Neurodegenerative Disease Toxic Mechanism Involving Lipid Binding Specificity of Amyloid Oligomers
SS Hirschbeck, ET Lindberg, JH Jang… - ACS Chemical …, 2024 - ACS Publications
Exploring the mechanisms underlying the toxicity of amyloid oligomers (AOs) presents a
significant opportunity for discovering cures and develo** treatments for …
significant opportunity for discovering cures and develo** treatments for …
Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication …
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
Intelligent resolution: Integrating cryo-em with ai-driven multi-resolution simulations to observe the sars-cov-2 replication-transcription machinery in action
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
transcription complex (RTC) is a multi-domain protein responsible for replicating and …
A scalable elliptic solver with task-based parallelism for the SpECTRE numerical relativity code
Elliptic partial differential equations must be solved numerically for many problems in
numerical relativity, such as initial data for every simulation of merging black holes and …
numerical relativity, such as initial data for every simulation of merging black holes and …
Distributed Continuation Stealing is More Scalable than You Might Think
The need for load balancing in applications with irregular parallelism has motivated
research on work stealing. An important choice in work-stealing schedulers is between child …
research on work stealing. An important choice in work-stealing schedulers is between child …
Autonomous Execution for Multi-GPU Systems: Compiler Support
Recent trends in HPC systems increasingly emphasize accelerators, particularly GPUs, as
autonomous execution units, shifting control of entire program execution to GPUs …
autonomous execution units, shifting control of entire program execution to GPUs …
High-accuracy numerical models of Brownian thermal noise in thin mirror coatings
Brownian coating thermal noise in detector test masses is limiting the sensitivity of current
gravitational-wave detectors on Earth. Therefore, accurate numerical models can inform the …
gravitational-wave detectors on Earth. Therefore, accurate numerical models can inform the …
Unified data movement for offloading Charm++ applications
Data movement between host and accelerators is one of the most challenging aspects of
develo** applications for heterogeneous systems. Most existing runtime systems for …
develo** applications for heterogeneous systems. Most existing runtime systems for …