Biomolecular simulations à la carte: from biomedical to marine sciences

Abstract

Molecular dynamics simulations serve as a computational microscope to capture, with atomistic spatiotemporal resolution, key processes in molecular biology and drug discovery. Simulations have proven valuable in deciphering functional mechanisms of proteins, nucleic acids and other biomolecules, in uncovering the structural basis for disease, and in the design and optimization of small molecules, peptides, and proteins. Whereas molecular simulations have dramatically impacted the advancements of the biomedical field, their applications to marine-related problems is rare and traditionally overlooked. During this seminar I will present, in a very general way, some recent biomedical and biophysical applications of molecular dynamics simulations, and I will discuss (and accept suggestions for) their potential use in marine sciences. The versatility of molecular dynamics simulations and their complementarity with experiments will be highlighted