Seminar by Prof. Dr. Danilo Roccatano

Jacobs University Bremen (Germany)

Biological molecules under non-natural conditions: A computer simulation prospective

Pure organic solvents or their mixtures with water are commonly used as artificial media for bio- and nano- technological applications and for fundamental research on stability and folding mechanism of complex biological polymers. The molecular interactions between these non-natural environments and the biomolecules is complex and variegated, and only recently we started to shade a light on their nature by combining computational and experimental data. Molecular Dynamics simulation is a powerful and versatile computational method to obtain important information to understand the mechanism of non-aqueous solvent effects on the structural, dynamics and even functional properties of complex biomolecules. In this talk, I will summarize some of the results obtained in our group in the study of different peptides and proteins in non-natural conditions using this approach.