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Describing chemical reactions is one of the most challenging aspects of current computational approaches to chemistry. In this chapter established (EVB, ReaxFF) and novel (MMPT, ARMD) approaches are discussed that allow to study bond forming and bond breaking processes in a variety of chemical and biological environments. Particular emphasis is put on methods that enable investigating the dynamics...
The ever increasing power of computational architectures allows to investigate reactive phenomena in complex biomolecular systems and environments. Results from such calculations can be compared with experiment and give important insight into microscopic aspects of chemical reactions. We discuss two examples of biologically relevant reaction mechanisms: double proton transfer in a DNA–base pair analogue...
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