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Applying Virtual Reality to Molecular Graphics System

Journal of Computer Science & Technology 1996年第5期11卷 507-511页

作者： Chang No Yoon Myung Hwan Chi Heedong Ko and Jongsei Park(Doping Control Centen , CAD/CAM Lab Korea Institute of Science and Technology P. O. Box 131, Cheongryang, Seoul 130-650, KoreaE-mail f cody@kistmail.kist.re.kr) Doping Control Center Korea Institute of Science and Technology Seoul Korea CAD/CAM Lab Korea Institute of Science and Technology Seoul Korea

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 *** 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 *** 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 moIecular vibration such as a concerted motion of the binding site in protein molecule. So one can understand the molecular shape change for drugreceptor docking procedure. But some problems which are difficult to solve still remain.

关键词： Molecular graphics molecular docking virtual reality force vector real-time docking

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