Molecular Modeling and Dynamics of Bioinorganic Systems

In the modelling of biological molecules containing metal ions, new approaches and techniques are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. Offering a selection of papers on recent progress in this field, this book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds, as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.