Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins
Biological Physics
2025-09-24 v1 Computational Physics
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.
Cite
@article{arxiv.2509.19200,
title = {Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins},
author = {Daniel Mejia-Rodriguez and Suman Samantray and Margaret S. Cheung and Hoshin Kim},
journal= {arXiv preprint arXiv:2509.19200},
year = {2025}
}
Comments
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