Maria Kurnikova
@mariak630.bsky.social
Professor, Carnegie Mellon University; computational biophysicist and theoretical chemist
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....
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....
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...
pubs.acs.org
May 8, 2025 at 9:37 PM
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....
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....