Swanson Jessica M J, Maupin C Mark, Chen Hanning, Petersen Matt K, Xu Jiancong, Wu Yujie, Voth Gregory A
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 South 1400 East, Room 2020, Salt Lake City, Utah 84112-0850, USA.
J Phys Chem B. 2007 May 3;111(17):4300-14. doi: 10.1021/jp070104x. Epub 2007 Apr 13.
The excess proton in aqueous media plays a pivotal role in many fundamental chemical (e.g., acid-base chemistry) and biological (e.g., bioenergetics and enzyme catalysis) processes. Understanding the hydrated proton is, therefore, crucial for chemistry, biology, and materials sciences. Although well studied for over 200 years, excess proton solvation and transport remains to this day mysterious, surprising, and perhaps even misunderstood. In this feature article, various efforts to address this problem through computer modeling and simulation will be described. Applications of computer simulations to a number of important and interesting systems will be presented, highlighting the roles of charge delocalization and Grotthuss shuttling, a phenomenon unique in many ways to the excess proton in water.
水介质中的过量质子在许多基础化学过程（如酸碱化学）和生物过程（如生物能量学和酶催化）中起着关键作用。因此，了解水合质子对于化学、生物学和材料科学至关重要。尽管对其进行了200多年的深入研究，但过量质子的溶剂化和传输至今仍然神秘、令人惊讶，甚至可能被误解。在这篇专题文章中，将描述通过计算机建模和模拟来解决这一问题的各种努力。将展示计算机模拟在一些重要且有趣的系统中的应用，突出电荷离域和Grotthuss穿梭的作用，这是一种在许多方面对于水中过量质子而言独一无二的现象。
