The 216th R-CCS Cafe - part 1

I have been researching to clarify the relationship between protein structure and function through molecular dynamics simulations of proteins. Two years ago, I joined RIKEN, and I have been investigating drug discovery using AI and molecular simulation. I am studying a type of peptide molecule called cyclic peptides, which belongs to a medium-sized molecule. Cyclic peptides can act as inhibitors of protein-protein interactions that conventional small-molecule drugs cannot target. Furthermore, since some cyclic peptides are membrane-permeable, they can be involved in intracellular protein-protein interactions, which expect to expand the range of strategies in drug discovery. Therefore, clarifying the mechanism of the membrane permeation process of cyclic peptides and developing the prediction system of membrane permeability is essential for drug discovery. In the R-CCS Café, we will discuss the development of force fields for molecular simulation of cyclic peptides and molecular dynamics simulation of membrane permeation process of the cyclic peptide using the force field.