Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations.

J Chem Inf Model · 2025 · PMC11863368 · PMID 39887323

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Individual simulations can give relative binding free energies that differ by several kJ/mol, which is highly significant for such accurate FEP simulations and can affect the conclusions in drug-development projects.

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