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The overall project objective is to use computational simulations to study biomolecular recognition and complex forming mechanisms. The main focus in this research program is to develop a detailed understanding of recognition, complex forming and catalytic mechanisms of plant xyloglucan endo-hydrolases (XEH) and xyloglucan endo-transglucosylases (XET), in contest of their roles as key enzymes in xyloglucan modification.
In this project state of the art Molecular Dynamics (MD) simulations will be used to provide information of the protein structure and dynamics when free in water and in different complexes. The structural and dynamical properties of water molecules in the complex forming site of the protein are also generated from MD simulations.
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