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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
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rational drug design
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graphics processing unit
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Combination of XSEDE, other resources allows team to span time scales in simulating dagger-like microbe-killing molecule
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molecular dynamics
covid-19
sars-cov-2
protein structure
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rational drug design
gpu
graphics processing unit
peptide structure
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mrsa
vancomycin-resistent enterococcus
drug resistence
drug resistent bacteria
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