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Maria Kurnikova

@mariak630.bsky.social

Professor, Carnegie Mellon University; computational biophysicist and theoretical chemist

59 Followers  |  97 Following  |  1 Posts  |  Joined: 07.02.2025  |  1.2789

Latest posts by mariak630.bsky.social on Bluesky

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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....

08.05.2025 21:36 — 👍 1    🔁 0    💬 0    📌 0

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