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

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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.