Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
Department of Chemical and Technological Sciences, Tor Vergata University, 00133 Rome, Italy.
Molecules. 2022 Feb 5;27(3):1077. doi: 10.3390/molecules27031077.
The estimation of the redox potentials of biologically relevant systems by means of theoretical-computational approaches still represents a challenge. In fact, the size of these systems typically does not allow a full quantum-mechanical treatment needed to describe electron loss/gain in such a complex environment, where the redox process takes place. Therefore, a number of different theoretical strategies have been developed so far to make the calculation of the redox free energy feasible with current computational resources. In this review, we provide a survey of such theoretical-computational approaches used in this context, highlighting their physical principles and discussing their advantages and limitations. Several examples of these approaches applied to the estimation of the redox potentials of both proteins and nucleic acids are described and critically discussed. Finally, general considerations on the most promising strategies are reported.
通过理论计算方法来估算生物相关体系的氧化还原电位仍然是一个挑战。事实上，这些体系的规模通常不允许进行全量子力学处理，而这种复杂的环境是发生电子得失的地方。因此，迄今为止已经开发了许多不同的理论策略，以使当前的计算资源能够计算氧化还原自由能。在这篇综述中，我们提供了对这种理论计算方法的概述，突出了它们的物理原理，并讨论了它们的优缺点。描述并批判性地讨论了这些方法在估算蛋白质和核酸氧化还原电位方面的几个应用实例。最后，报告了关于最有前途的策略的一般考虑。
