Computational methods for modeling metalloproteins

Abstract

Metalloproteins are challenging objects if we want to investigate their chemical reactivity with theoretical approaches such as density functional theory (DFT). The complexity of these biomolecules often requires us to find a compromise between accuracy and feasibility, one that is tailored to the questions we set out to answer. In this chapter, we discuss computational approaches to studying chemical reactions in metalloproteins and how to utilize the information hidden in homologous proteins.