基于虚拟原子的热力学积分准确预测蛋白质中的二硫键氧化还原自由能
生物物理
2025-09-24 v1 计算物理
摘要
引入了一种结合虚拟原子的热力学积分（TI）方案，用于计算蛋白质中二硫键形成的自由能差。该方法成功重现了多种蛋白质的实验氧化还原电位，为各种蛋白质的氧化还原调控提供了更深入的见解。
引用
@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}
}
备注
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