Computational Bioinorganics: From Description to Prediction

An in-depth overview of what computation can do in bioinorganic chemistry, written for experimentalists and theoreticians

The last decades have shown the emergence of numerous exiting fields in bioinorganic chemistry, such as the design of de novo metalloenzymes, the discovery of new bioactive metallodrugs, or the characterization of molecular mechanisms by which living organisms acquire their metal. In parallel, the computational chemistry community has been working hard on optimizing its ...