Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins

Published 23 Sep 2025 in physics.bio-ph and physics.comp-ph | (2509.19200v1)

Abstract: A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple proteins, providing improved insights into the redox regulation of various proteins.

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