When Water Plays an Active Role in Electronic Structure. Insights from First-Principles Molecular Dynamics Simulations of Biological Systems

Changes of electronic structure and movements of positive holes (mostly protons and metal ions) are closely connected in biological processes. These changes occur in an environment mostly dominated by liquid water. Thanks to theoretical advances in first-principles computer simulations and to high performance comput- ers, these two ingredients can be combined to set up reliable models. This is of particular help in understanding the role of metal cofactors in biology.