Modelling Reactions in Biomolecules
Biomolecules are the most complex materials that exist. Moreover, at room temperature they are highly dynamic structures.
Therefore, the theoretical/computational analysis of enzymatic or photochemical reactions in biomolecules is a very challenging problem that usually involves the exploration of a large conformational space. Recently we have developed a quantum mechanics / molecular mechanics (QM/MM) method for the simulation of reactions in biomolecules: Fireball / Amber .
This technique presents a very appealing balance between accuracy and computational efficiency. In this talk the application of this technique will be illustrated by means of three examples: (I) an enzymatic reaction (enzyme: triosephosphate isomerase) ; (II) proton transfer reactions in DNA ; and (III) a photochemical reaction in DNA .
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