Web Content Settling In
XSEDE Resources Correct Computer-Predicted Protein Simulations, Approaching Lab Accuracy
successes nsf national science foundation bio molecular dynamics machine learning protein structure x-ray x-ray crystallography drug design rational drug design gpu graphics processing unit
Web Content Every Calculation Stabs
Combination of XSEDE, other resources allows team to span time scales in simulating dagger-like microbe-killing molecule
successes molecular dynamics covid-19 sars-cov-2 protein structure drug design rational drug design gpu graphics processing unit peptide structure antibiotic mrsa vancomycin-resistent enterococcus drug resistence drug resistent bacteria
Web Content AI Uses Language Rules to Simulate Molecular Motions on XSEDE-Allocated Bridges
Recreates known chemical rules, opens door to improved vaccines, drugs, industrial processes
successes psc bridges ai deep learning artificial intelligence bio molecular dynamics natural language processing recurrent neural network md simulation
Web Content Cell 'Bones' Mystery Solved with Supercomputers
XSEDE Stampede2 simulates polarized elongation of actin filaments
successes university of chicago tacc national science foundation texas advanced computing center molecular dynamics actin filaments molecular physics polymerization kinetics bimimetic metastatic cancer
Web Content Supercomputers Drive Ion Transport Research
XSEDE-allocated Stampede2 supercomputer powers path-sampling molecular simulations
tacc stampede2 nsf national science foundation mps dmr xsede ion transport texas advanced computing center nanopore nanopores supercomputer molecular dynamics md yale university computation computational
Web Content Getting to the Core of HIV Replication
HIV-1 viral capsid simulations on XSEDE-allocated Stampede2, Bridges, Darwin systems uncover nucleotide entry mechanism
successes psc bridges tacc stampede2 nsf texas advanced computing center molecular dynamics dna pittsburgh supercomputing center hiv hiv-1 basic research virus capsid university of delaware juan r perilla viral replication
Web Content Rapid ID of Potential Anti-COVID-19 Agents Powered by XSEDE
Bridges-AI identifies more than 20,000 compounds with possible anti-virus activity, thousands of times faster than earlier methods
successes psc bridges bio mps che molecular dynamics sars-cov-2 gpu graphics processing unit bridges-ai nvidia neural network cnn quantum chemistry tesla v100 drug discovery nnp neural network potentials ani anakin-me
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