Abstract
Molecular graphics can be thought of as a window to the computer through which the chemist expresses ideas for computational evaluation and receives results in an understandable form. Furthermore, with beautiful graphic images it can give out the realistic molecular model like a real thing in real world. Molecule has various properties including volume, electronic, van der Waals forces, etc. These properties are very important to understand the molecular world. So if the virtual reality tools are used, then the imaginary world can be studied intuitively by touching and feeling a tremendous amount of data. Computational chemistry generates such amount of molecular property data through supercomputing with molecular simulation experiment. One of the objects to investigate the molecular world is to understand the intermolecular interaction such as drug-receptor interaction. Another thing is to measure the geometrical data in molecular architecture. Virtual reality system provides the easiest way to meet these objects. This kind of simple system changes a numerical data set, which is very difficult to deal with, into a visible and understandable data set. Recently two functions of such a system were improved to get an insight into biomolecular interaction. The first one is a real time force generation during navigation in macromolecular environment. an cylindrical arrow shows the magnitude and direction of molecular force. The second one is to see a molecular vibration such as a concerted motion of the binding site in protein molecule. So one can understand the molecular shape change for drug-receptor docking procedure. But some problems which are difficult to solve still remain.
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This work was supported by the Korea Institute of Science and Technology under grant numbers 2E13410 and V00105. This paper was reported at the International Workshop on Virtual Reality and Scientific Visualization in Hangzhou, China, in April 1995.
Chang No Yoon is currently a principal research scientist at the Doping Control Center, Korea Institute of Science and Technology (KIST). He received his B.S. degree in Chemistry from Yonsei University in 1980. Then he received his M.S. degree in Physical Chemistry and his Ph.D. degree in Computational Chemistry both from Korea Advanced Institute of Science and Technology. He joined the KIST in 1985, and has been doing research work on Drug Analysis and Data Management for Seoul Olympic Games, Molecular Modelling and Graphics, Scientific Visualization, and Molecular Simulation.
Myung Hwan CHI is currently a researcher at the Doping Control Center, Korea Institute of Science and Technology. He received his B.S. degree in applied physics from Inha University in 1985. Since joining KIST in 1985, he has been doing research on data processing for Seoul Olympic Games, Scientific visualization, and Molecular modelling.
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Yoon, C.N., Chi, M.H., Ko, H. et al. Applying virtual reality to molecular graphics system. J. of Comput. Sci. & Technol. 11, 507–511 (1996). https://doi.org/10.1007/BF02947218
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DOI: https://doi.org/10.1007/BF02947218