Virtual reality system using force feedback device for molecular modeling.
We designed two new concept of 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 devise. 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 regarded 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 as well as being applicable to conventional VR technologies, especially to force feedback technologies.
Mizushima
H
H
National Cancer Center Research Institute, Tokyo, Japan. hmizushi@ncc.go.jp
Nagata
H
H
Tanaka
E
E
Hatsuta
M
M
Tanaka
H
H
D003198:Computer Simulation; D015195:Drug Design; D005069:Evaluation Studies as Topic; D008958:Models, Molecular; D055672:Static Electricity; D014584:User-Computer Interface