Life Sciences

Principal Investigator: Thomas Kühne , Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz

HPC Platform used: JUQUEEN of JSC

Local Project ID: hmz32

Proteins are the workhorse molecules of life, which is due to their participation in essentially every structure and activity of life. However, in the absence of water as a solvent they lose their function in biological systems. The collection of one to two layers of interfacial water molecules surrounding proteins is generally referred to as “biological water”. The surface of a protein with its hydrophobic and hydrophilic amino acids is very complex, which makes it notoriously difficult to directly study its hydration dynamics experimentally. Instead, large-scale Molecular Dynamics (MD) simulations are a powerful tool to untangle the contributions originating from the various aspects of protein hydration and to obtain atomic-scale…