2 citations · 4 across the 3 of their papers we have counts for
4 papers
Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide performance across all platforms?
Mathialakan Thavappiragasam, Wael Elwasif, Ada Sedova
High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has p…
Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer
Mu Gao, Mark Coletti, Russell B. Davidson +4
Deep learning has contributed to major advances in the prediction of protein structure from sequence, a fundamental problem in structural bioinformatics. With predictions now appro…
DIPS-Plus: The Enhanced Database of Interacting Protein Structures for Interface Prediction
Alex Morehead, Chen Chen, Ada Sedova +1
How and where proteins interface with one another can ultimately impact the proteins' functions along with a range of other biological processes. As such, precise computational met…
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack +12
Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experime…