Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins
arXiv:2509.19200
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.
Followed RSC Chemical Communications Format, but did not apply due to the copyright issue. It is originally 4 Pages, 1 Figure. In this document - 7 Pages and 1 Figure