Molecular Dynamics Simulation in Virtual Environments

Abstract

A virtual environment for interactive molecular dynamics simulation has been designed and implemented at the Fraunhofer Institute for Computer Graphics. Different kinds of virtual reality devices are used in the environment for immersive display and interaction with the molecular system. A parallel computer is used to simulate the physical and chemical properties of the molecular system dynamically. A high‐speed network exchanges data between the simulation program and the modeling program. Molecular dynamics simulation virtual environment provides scientists with a powerful tool to study immersively the world of molecules. The dynamic interaction between an AIDS antiviral drug and reverse transcriptase enzyme is illustrated in the paper.