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Accelerators for classical molecular dynamics simulations of biomolecules
Atomistic Molecular Dynamics (MD) simulations provide researchers the ability to model
biomolecular structures such as proteins and their interactions with drug-like small …
biomolecular structures such as proteins and their interactions with drug-like small …
preCICE v2: A sustainable and user-friendly coupling library
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics
simulations by gluing together separate software packages. This paper summarizes the …
simulations by gluing together separate software packages. This paper summarizes the …
AI-coupled HPC workflow applications, middleware and performance
Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane
The oncogene RAS, extensively studied for decades, presents persistent gaps in
understanding, hindering the development of effective therapeutic strategies due to a lack of …
understanding, hindering the development of effective therapeutic strategies due to a lack of …
Machine learning-driven multiscale modeling: bridging the scales with a next-generation simulation infrastructure
Interdependence across time and length scales is common in biology, where atomic
interactions can impact larger-scale phenomenon. Such dependence is especially true for a …
interactions can impact larger-scale phenomenon. Such dependence is especially true for a …
Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins
RAS is a signaling protein associated with the cell membrane that is mutated in up to 30% of
human cancers. RAS signaling has been proposed to be regulated by dynamic …
human cancers. RAS signaling has been proposed to be regulated by dynamic …
Flux: Overcoming scheduling challenges for exascale workflows
Many emerging scientific workflows that target high-end HPC systems require complex
interplay with the resource and job management software (RJMS). However, portable …
interplay with the resource and job management software (RJMS). However, portable …
A population data-driven workflow for COVID-19 modeling and learning
CityCOVID is a detailed agent-based model that represents the behaviors and social
interactions of 2.7 million residents of Chicago as they move between and colocate in 1.2 …
interactions of 2.7 million residents of Chicago as they move between and colocate in 1.2 …
[HTML][HTML] Development of 6-way CFD-DEM-FEM momentum coupling interface using partitioned coupling approach
Fluid-particle-structure interactions (FPSI) govern a wide range of natural and engineering
phenomena, from landslides to erosion in abrasive water jet cutting nozzles. Despite the …
phenomena, from landslides to erosion in abrasive water jet cutting nozzles. Despite the …