Nanoscale Design using Virtual Reality

As molecular scientists have made progress in their ability to engineer and design the structure of mo-lecular systems at the nano-scale, a new fundamental challenge has emerged: namely, our ability to un-derstand and engineer molecular dynamics (MD) and flexibility.

This limits our ability to carry out effi-cient molecular engineering in a range of important areas, including enzymatic catalysis, ligand-protein kinetics, and molecular signalling.

In principle, MD simulations offer an excellent tool for furnishing microscopic insight into the fundamental dynamical and kinetic processes driving important molecular processes.

However, the potential energy surfaces which characterize complex nano architectures have an extremely high dimensionality, making the exploration of structural dynamics a challenge; simula-tions tend to get trapped in metastable states, making it difficult to explore important transition path-ways.

Drawing on the state-of-the-art in high performance computing [HPC] and virtual reality [VR], NanoVR will develop a new paradigm for undertaking nano-scale design, engineering, and analysis, through a synergistic combination of human design insight on the one hand and computational automation on the other.

We will develop an intuitive open-source framework which enables molecular scientists to use VR-enabled interactive MD for guiding the automatic calculation of free energies along dynamical pathways in complex systems.

We will highlight the power of this approach by applying it to under-stand enzyme-catalysed peptide macrocyclization, as well as the key protein-ligand interactions re-sponsible for emerging drug resistant strains of influenza.

In so doing, we will advance fundamental new microscopic insight into molecular conformational dynamics, and grow a thriving user & develop-er community across both academia and industry committed to accelerating molecular design across important domains spanning biochemistry, materials chemistry, & catalysis.