Maria Kurnikova

OpenBind is a new open science effort to dramatically increase the number of protein:ligand structures in the PDB, pairing this with high-quality affinity data to enable a new generation of predictive structure and affinity models for drug discovery. Check it out: openbind.ai

Automated On-the-Fly Optimization of Resource Allocation for Efficient Free Energy Simulations Computing the free energy of protein–ligand binding by employing molecular dynamics (MD) simulations is becoming a valuable tool in the early stages of drug discovery. However, the cost and complexity...

New to Bluesky and glad to share Ben Koby's first-author paper on
Automated On-the-Fly Optimization of Resource Allocation for Efficient Free Energy Simulations | Journal of Chemical Information and Modeling pubs.acs.org/doi/full/10....