Hammes-Schiffer Sharon
Department of Chemistry, Yale University, New Haven, CT 06520.
Nat Comput Sci. 2023 Apr;3(4):291-300. doi: 10.1038/s43588-023-00422-5. Epub 2023 Apr 6.
The coupling of electron and proton transfer is critical for chemical and biological processes spanning a wide range of length and time scales and often occurring in complex environments. Thus, diverse modeling strategies, including analytical theories, quantum chemistry, molecular dynamics, and kinetic modeling, are essential for a comprehensive understanding of such proton-coupled electron transfer reactions. Each of these computational methods provides one piece of the puzzle, and all these pieces must be viewed together to produce the full picture.
电子转移与质子转移的耦合对于跨越广泛长度和时间尺度且通常发生在复杂环境中的化学和生物过程至关重要。因此，包括分析理论、量子化学、分子动力学和动力学建模在内的多种建模策略，对于全面理解此类质子耦合电子转移反应必不可少。这些计算方法中的每一种都提供了拼图的一部分，必须将所有这些部分放在一起才能呈现出全貌。
