Computer graphic tools

Therefore, available computer graphics tools allow us to simulate any geometric structure of a photobioreactor with the same Monte Carlo algorithm and with acceptable calculation time. This recent advance in the field of the Monte Carlo method opens up interesting perspectives on photobioreactor design, for example, in relation to the optimization algorithm. 

Computer graphic techniques provide important tools for scenario visualization, environment development for simulation interpretation and to create a friendly user interface. This work shows how computer graphic tools can be used to provide an ambient for decision support the scenario with the scientific visualization of simulations associated to maps or aerial photography. 

In the majority of practical finite element simulations the mesh generation is conducted in conjunction with an interactive graphics tool to allow feedback and continuous monitoring of the computational grid. 

Computing time was expensive then (about a dollar per second ). Computers filled entire rooms but were slow and incapacious by today s standards, and graphical tools for examining results almost nonexistent. A modeler sent a batch job to a central CPU and waited for the job to execute and produce a printout. If the model ran correctly, the modeler paged through the printout to plot the results by hand. But even at this pace, geochemical modeling was fun ... 

Because the chemical structure of a molecule encodes its biological properties, structure has long served as the primary variable and determinant for the discovery of new drugs by medicinal chemists. For this reason, systematic structural modification has been the primary tool of choice to isolate and enhance a desired biologic activity. Moreover, with the relatively recent development of in vitro receptor-binding assays, combinatorial methods of chemical synthesis, and computer graphics, the overall approach to structural modification has become increasingly sophisticated. 

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

A very powerful tool of visualizing three-dimensional molecular properties, including potential surfaces, is computer graphics.(32) Computer graphics is particularly useful in the qualitative comparison of two or more molecules. 

The scope of computational chemistry can be inferred from the methodologies it encompasses. Some of the more common tools include computer graphics, molecular modeling, quantum chemistry, molecular mechanics (MM), statistical analysis of structure-property relationships, and data management (informatics). As with any dynamic field of research, computational... 

II. TIMELY TOOLS OF COMPUTATIONAL CHEMISTRY A. Computer Graphics... 

Probably, the most important tool of computational chemistry is computer graphics because this provides the interface between the user and the computer. Molecular structure is the universal language of chemists. Therefore, it was an important advance when a user could enter a molecular structure into the computer by simply drawing lines and pointing and clicking on a building menu. 

Computer graphics has changed the way in which chemical structures are presented and perceived. The facile conversion of macromolecular sequences into three-dimensional structures that can be displayed and manipulated on the computer screen have greatly improved the biochemist s understanding of biomolecular structures. Tools for graphical visualization and manipulation of biomolecular structures are described. 

The advent of high-speed computers, availability of sophisticated algorithms, and state-of-the-art computer graphics have made plausible the use of computationally intensive methods such as quantum mechanics, molecular mechanics, and molecular dynamics simulations to determine those physical and structural properties most commonly involved in molecular processes. The power of molecular modeling rests solidly on a variety of well-established scientific disciplines including computer science, theoretical chemistry, biochemistry, and biophysics. Molecular modeling has become an indispensable complementary tool for most experimental scientific research. 

The continuing decline in costs of graphical devices and the broadening availability of easy-to-use graphical software has made computer graphics a feasible tool in flowsheeting presentations and analysis (1 0 ). ... 

High quality computer graphics is now widely available and is used as an aid in visualizing molecules, molecular processes, and intermolecular interactions. In some cases molecular graphics has replaced the building of physical (e. g., Dreid-ing) models but the potential applications are much greater. In order to visualize molecules they need to be constructed in a reliable manner and molecular mechanics is an ideal tool for doing so. 

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