Atoms and molecules are the building blocks of matter, making up everything that surrounds us. Much of the mechanics of the natural world occurs at the level of the atoms and molecules, in a realm that is invisible to our eyes. We are accustomed to imagining molecules as they are shown in textbooks, leading to a false impression that the molecular world is static. In fact, the molecular world is dynamic, with its atomic and molecular building blocks perpetually engaged in a tightly correlated dance that depends on how a molecule’s energy field interacts with that of its surroundings. As Richard Feynmann famously stated, “all of biology can be explained by the wigglings and jigglings of atoms”.
As scientists have made progress engineering the structures of molecular systems at the nano-scale, a new fundamental challenge has emerged: namely, our ability to understand and engineer molecular dynamics and flexibility. Understanding molecular dynamics and flexibility – on the level of cells, molecules, atoms, and electrons – has impacts for our everyday lives, and allows us to make strides developing important technologies in areas like medicine, energy, and the environment. The NANOVR research program aims to build computational tools which increase our understanding of the microscopic processes that guide molecular dynamics and flexibility, allowing us to predict, control, and design matter with atomic and molecular precision – helping us to tackle environmental, energy, and health challenges.
Understanding the process of molecular transformation is difficult in part because it involves complex 3D structures changing into other complex 3D structures. The latest advances in virtual reality (VR) offer exciting new opportunities for visualizing and understanding the dynamics of complex high dimensional systems. By combining the latest in VR technology with the state-of-the-art in high performance computing [HPC], and Artificial Intelligence (AI), the EU-funded NANOVR project aims to develop new approaches for nano-scale design, engineering, and simulation which are implemented within NanoVer, a software framework which enables research specialists and citizen scientists to use VR-enabled interactive simulations to literally 'reach out and touch' real-time molecular simulations, steering their dynamical pathways in real-time, and then training AIs which can offer new suggestions for the microscopic processes associated with transformation on the level of single molecules. Through coordination and collaboration across an international network of NANOVR ‘nodes’, this framework will provide a new way to understand the dynamics and behavior of complex 3D molecular systems, which researchers and citizen scientists can apply to a range of problems – for example understanding the molecular mechanism of drug molecules, biochemistry, materials chemistry, & catalysis.
