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A novel framework combining ABF & OPES to deliver faster, more accurate binding free energy results with lower computational cost.
Paper: lnkd.in/eKv76pdr
Preprint: lnkd.in/eU_ZXqrh
@sorbonne-universite.fr @jppiquem.bsky.social
A novel framework combining ABF & OPES to deliver faster, more accurate binding free energy results with lower computational cost.
Paper: lnkd.in/eKv76pdr
Preprint: lnkd.in/eU_ZXqrh
@sorbonne-universite.fr @jppiquem.bsky.social
We’re thrilled to officially begin using the Aurora Exascale Supercomputer (1.02 exaFLOP/s) at Argonne National Lab ! With their support we're reshaping drug discovery with unprecedented computing power.
#Exascale #DrugDiscovery
We’re thrilled to officially begin using the Aurora Exascale Supercomputer (1.02 exaFLOP/s) at Argonne National Lab ! With their support we're reshaping drug discovery with unprecedented computing power.
#Exascale #DrugDiscovery