Interactive Molecular Modeling Using Real-Time Molecular Dynamics Simulations and Virtual Reality Computer Graphics


Developers: Carolina Cruz-Neira, Paul Bash;eorge Lent

Using real-time interactive molecular modeling and molecular dynamics simulations, this project demonstrates the docking of a drug molecule to its molecular receptor. A molecular modeler guides a drug molecule into the active site of a protein, receiving real-time feedback from a molecular dynamics simulation running on an IBM SP-1 parallel computer. The molecular system is displayed and manipulated in the CAVE virtual-reality environment.

Using virtual reality, drug designers can interact visually, aurally, and (ultimately) tactilely with molecular models. This environment is enhanced via feedback and input into a simulation that represents the realistic atomic interaction between molecules. Accurate and efficient methods of investigating the recognition and binding of drugs to their biomolecular targets will significantly enhance the drug discovery process.

This application was a part of VROOM - the Virtual Reality Room event showcased at SIGGRAPH 94.

Email: cruz@iastate.edu

Date: July 1, 1994 - July 14, 1994
C. Cruz-Neira, EVL

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