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Content with tag molecular dynamics .

Getting to the Core of HIV Replication

HIV-1 viral capsid simulations on XSEDE-allocated Stampede2, Bridges, Darwin systems uncover nucleotide entry mechanism
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3/30/21 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 7598 Views

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
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1/29/21 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 11589 Views

Cell 'Bones' Mystery Solved with Supercomputers

XSEDE Stampede2 simulates polarized elongation of actin filaments
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1/26/21 successes university of chicago tacc national science foundation texas advanced computing center molecular dynamics actin filaments molecular physics polymerization kinetics bimimetic metastatic cancer 7182 Views

AI Uses Language Rules to Simulate Molecular Motions on XSEDE-Allocated Bridges

Recreates known chemical rules, opens door to improved vaccines, drugs, industrial processes
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1/22/21 successes psc bridges ai deep learning artificial intelligence bio molecular dynamics natural language processing recurrent neural network md simulation 13322 Views

Every Calculation Stabs

Combination of XSEDE, other resources allows team to span time scales in simulating dagger-like microbe-killing molecule
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6/9/20 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 14941 Views

Settling In

XSEDE Resources Correct Computer-Predicted Protein Simulations, Approaching Lab Accuracy
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5/18/20 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 11691 Views