Download PDF by Jean-Pierre Doucet, Jacques Weber: Computer-aided molecular design : theory and applications

By Jean-Pierre Doucet, Jacques Weber

ISBN-10: 0122212851

ISBN-13: 9780122212857

The computer-aided layout of novel molecular structures has certainly reached the level of a mature self-discipline supplying a wide variety of instruments to be had to almost any chemist. despite the fact that, there are few books coveringmost of those ideas in one quantity and utilizing a language which could typically be understood via scholars or chemists with a constrained wisdom of theoretical chemistry. the aim of this publication is strictly to check, in this type of language, either methodological elements and significant functions of computer-aided molecular layout (CAMD), with a different emphasis on drug layout and protein modeling. utilizing a variety of examples starting from molecular versions to shapes, surfaces, and volumes, Computer-Aided Molecular layout presents assurance of the position molecular pics play in CAMD. The textual content additionally treats the very idea of the constitution of molecular structures via featuring either many of the experimental thoughts giving entry to it and the commonest version developers according to strength fields. Separate chapters are dedicated to different very important issues in CAMD, reminiscent of Monte Carlo and molecular dynamics simulations; commonest quantum chemical tools; derivation and visualization of molecular houses; and molecular similarity. eventually, ideas utilized in protein modeling and drug layout, similar to receptor mapping and the pharmacophore technique, are awarded and illustrated by way of a number of examples. The publication is addressed to scholars and researchers who desire to input this new fascinating box of molecular sciences, but additionally practitioners in CAMD as a accomplished resource of clean details of their box. Key beneficial properties* offers a accomplished creation to computer-aided molecular layout* Describes purposes of CAMD by utilizing a number of examples* Emphasizes concepts utilized in protein modeling and drug layout* comprises separate chapters dedicated to different vital themes in CAMD, such as:* Monte Carlo and molecular dynamics simulations* universal quantum chemical equipment* Derivation and visualization of molecular houses* Molecular similarity

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P. Schweizer Infographie. II. Presses Polytechniques Romandes, Lausanne. Switzerland, 1987, p. 824. 8. E. Bresenham IBM Syst. , 4: 1965; 25-30. 9. C. Crow IEEE Computer Graphics and Applications, 1: 1981; 40-47. 10. A. Fujimoto and K. Iwada IEEE Computer Graphics and Applications, 4: 1984; 11-23. 11. E. Bresenham Comm. ACM, 20: 1977; 100-106. 12. G. Enderle, K. Kansy and G. Pfaff Computer Graphics Programming. GKS The Graphics Standard, Springer-Verlag, Berlin, 1984. 13. DEC GKS User Manual, Digital Equipment Corporation, April 1989.

An image is formed on the planar surface of the film. Then the development generates the print. Similarly, to create computerized images, we first have to select a viewpoint, a viewing direction and fix a window demarcating what will be reproduced. Finally, the drawing will be displayed on a given area of the screen: the viewport. This will be carried out using graphics functions (output primitives) to draw line segments, curves or paint filled areas. Before examining these viewing operations and the basic graphics functions, we first introduce the most common representations used in computer graphics to reproduce objects of the 3D space.

This relies on the Math band effects, related to the inability of the human eye to accommodate discontinuous changes of illumination. The eye then perceives light or dark bands at the discontinuity (dark areas appear darker and light are lighter at the boundary). Adding more polygons decreases the discontinuities and lessens this effect. On the other hand, if averaged normals have nearly the same direction (as for sheets gently folded), a misleading constant shading is obtained. 36). 35 Gouraud's interpolation.

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Computer-aided molecular design : theory and applications by Jean-Pierre Doucet, Jacques Weber

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