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The objective of this book is to present the current state-of-the-art in computational chemistry, biophysics and bioinformatics applied to the field of bioinorganic chemistry. The book covers a wide spectrum of computational approaches in the field, including recent advances in sequence and structural bioinformatics, docking, multi-scale strategies, and large scale molecular dynamics. It is aimed at any scientist interested in an in-depth overview of what computation can do in the field of bioinorganic chemistry.

The book is divided into three parts. Part I presents an introduction to computational bioinorganic chemistry. Chapters discuss the difference between those fields in which bioinorganics are now well established (i.e. biomimetic approaches) and those that are now under active development (i.e. artificial metalloenzymes), highlighting the complexities of biometallic systems, and introducing how computation, from genome to structure, can be applied to bioinorganic systems. Part II provides an extensive overview of all the computational methods available in bioinorganic chemistry, with a focus on the particularities to deal with metals under each framework. Recent advances, advantages and limitations of each method are discussed. Part III reviews applications including computational studies of metal-mediated folding, prediction of metal binding sites, computation and spectroscopy, cluster models, full size systems and QM/MM, dynamical events of metalloproteins and metalloenzymes, the interaction of metallodrugs with biomolecules, and computer aided metalloenzyme design.