Interactive Molecular Modeling with Virtual Reality and Empirical Energy Simulations

Virtual reality tightly coupled to high performance computing and communications ushers in a new era for the study of molecular recognition and the rational design of pharmaceutical compounds. We have created a combined virtual reality and molecular dynamics method, which consists of (1) massively parallel computing to simulate the physical and chemical properties of a molecular system, (2) the Cave Automatic Virtual Environment (CAVE) for immersive display and interaction with the molecular system, and (3) a high-speed network interface to exchange data between the simulation and the CAVE. This system enables molecular scientists to have a visual, auditory, and haptic experience with a chemical system. while simultaneously manipulating its physical properties by steering, in real-time, a simulation executed on a supercomputer.