Understanding Mechanical Properties of Bio-interfaces with HPC Molecular Simulations

Molecular simulations are emerging as a new form of “microscopy” that can uniquely probe the behavior of biomolecules and interfacial systems such as biomembranes at the nanometer scale. High resolution techniques such as classical and first principles molecular dynamics (MD) can be used to understand the connection between molecular structure, biological function, and mechanical properties of biomaterials. In this project, students will use high performance MD simulation engines such as GROMACS (www.gromacs.org) to model biological interfaces and use custom local stress codes to characterize the mechanical properties of these systems.