Molecular Modeling using Virtual Reality with Force Feed Back

Hiroshi Mizushima1, Hiroshi Tanaka2, Masaaki Hatsuta, Daisuke Arai, Hiroshi Nagata, National Cancer Center Research Institute;, Tokyo Medical Dental University

We developed a computer aided molecular modeling system using virtual reality technologies. Although it is still a prototype, the most characteristic function of the system is enabling its user to “touch” and “feel” the electrostatic potential field of a protein or a drug molecule. User can scan surface of a protein using a globular probe, which is given an electrostatic charge, controlled by a force feedback device. The electrostatic force between the protein and the probe is calculated in real time, and immediately fed back into the force feedback device. The user can easily search interactively for positions where the probe is strongly attracted to the force field. Such positions can be marked as candidate sites where small chemical groups corresponding to the probe, functional parts of lead compounds, can bind to the target protein. We also developed a binding simulator which we can bind a small molecule (drug) to a large molecule (protein). In this system, we placed a camera, so that we can not only” feel” but also “see” how drug fits into the binding site. Our prototype system has the potential to serve as a new application method for the human inspiration in drug design. Also, this will be a good instrument for teaching “Chemistry” to high school or University students.