Investigating the mechanism of acid-base neutralization reactions: An ab initio MD approach

在我的小组的一般重点是在超分子系统中的复杂凝聚相反应机制的调查，特别强调与生物学和表面/环境科学的应用。在本基金的任期内，我们的研究将关注于本体水溶液和水/生物膜界面的质子转移反应等基本过程的研究。 这项研究的重要性不仅来自于推进我们对无处不在的知识的了解， 物理化学过程，但也从其在重要工业领域的潜在适用性，包括 计算机辅助药物设计此外，目前的研究计划将使在我们小组工作的学生能够发展在信息技术，纳米技术，制药和计算机科学等各个领域有用的技术和科学技能。最后，但并非最不重要的是，我们的研究工作的一个重要组成部分将是针对开发新的和更强大的计算软件，能够模拟复杂的凝聚相变。

The general focus in my group is on the investigation of complex condensed phase reaction mechanisms in supramolecular systems, with particular emphasis on applications relevant to biology and surface / environmental science. During the tenure period of the present grant our research will be concerned with the study of such fundamental processes as proton transfer reactions in bulk aqueous solutions and at water/biological membrane interfaces. The importance of the proposed research stems not only from advancing our knowledge of ubiquitous physico-chemical processes, but also from its potential applicability in important industrial fields including computer-assisted drug design. In addition, the present research program will enable students working in our group to develop technical and scientific skills useful in various fields such as information technology, nanotechnology, pharmaceutical and computer science. Last, but not least, an important part of our research efforts will be directed toward developing new and more powerful computational software capable of simulating intricate condensed phase transformations.