Prebiotic Chemistry in the "Virtual Lab"
Prof. Dr. Dominik Marx
Lehrstuhl fuer Theoretische Chemie
The exploration of possible scenarios for prebiotic molecular synthesis, including biopolymers such as peptides, is paramount to understanding how primitive life emerged on the young Earth. Amongst a vast amount of different hypotheses, evidence accumulated that mineral surfaces in conjunction with water at extreme thermodynamic conditions might offer favorable reaction environments. In particular, an unusually precise proposition for biomolecular synthesis on iron/sulfur minerals in hot-pressurized water as found close to deep-sea hydrothermal vents has been detailed in the framework of the so-called "Iron-Sulfur-World" scenario. The unprecedented computational complexity of "in silico" prebiotic peptide synthesis requires the combined use of powerful simulation methods, their efficient implementation in program packages, and capability computing at large-scale facilities. I will review some of the key molecular insights that we have obtained over the years by using Blue Gene/L, P and Q platforms.