Article

Quantifying the Structural and Energetic Consequences of EXOSC3 S1 Domain Variants from a Comparative Assessment of λ-Dynamics with Two Charge-Changing Perturbation Strategies

2025-07-04

Abstract excerpt

<h4>ABSTRACT</h4> Charge-changing perturbations are notoriously dificult to investigate with alchemical free energy calculations. The routine use of periodic boundary conditions and electrostatic approximations, such as particle-mesh Ewald (PME), may produce finite-size efect errors that become non-negligible as a perturbation changes a simulation cell’s net charge away from zero. Two prevalent strategies exist t...

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Literature Corpus work: f6a29863-5357-55ad-9e22-cf2cae4ddc0a
DOI: 10.1101/2025.06.30.662390

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