Automated On-the-Fly Optimization of Resource Allocation for Efficient Free Energy Simulations.

Abstract excerpt

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 of such simulations are often prohibitive for high-throughput studies. We present an automated workflow for the thermodynamic integration scheme with the "on-the-fly" optimization of computational resource...

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