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 platforms has certainly reached the level of a mature self-discipline providing a extensive variety of instruments to be had to nearly any chemist. despite the fact that, there are few books coveringmost of those suggestions in one quantity and utilizing a language that can mostly be understood via scholars or chemists with a constrained wisdom of theoretical chemistry. the aim of this e-book is strictly to check, in this sort of language, either methodological facets and significant purposes of computer-aided molecular layout (CAMD), with a different emphasis on drug layout and protein modeling.Using a number of examples starting from molecular versions to shapes, surfaces, and volumes, Computer-Aided Molecular layout offers assurance of the position molecular portraits play in CAMD. The textual content additionally treats the very idea of the constitution of molecular structures via proposing either some of the experimental concepts giving entry to it and the most typical version developers in line with strength fields. Separate chapters are dedicated to different very important subject matters in CAMD, reminiscent of Monte Carlo and molecular dynamics simulations; commonest quantum chemical equipment; derivation and visualization of molecular houses; and molecular similarity. ultimately, recommendations utilized in protein modeling and drug layout, reminiscent of receptor mapping and the pharmacophore process, are awarded and illustrated by means 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 in addition practitioners in CAMD as a accomplished resource of fresh details of their field.Key positive aspects* provides a entire advent tocomputer-aided molecular layout* Describes purposes of CAMD by using a variety of examples* Emphasizes innovations utilized in protein modeling and drug layout* comprises separate chapters dedicated to different very important issues in CAMD, such as:* Monte Carlo and molecular dynamics simulations* universal quantum chemical equipment* Derivation and visualization of molecular homes* Molecular similarity"

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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. 14. DEC PHIGS, Digital Equipment Corporation, August 1990. 5 Shading Gouraud and Phong smooth shading of polyhedra Transparency Ray tracing Shadows and special effects Computer generated representation of 3D objects (here molecular features} basically involves a series of operations not so different to those needed when taking a photograph of a scene in the real world.

Conversely, the n space may be considered as a projection of the n + 1 space. These homogeneous coordinates are very useful for manipulating graphics in operations such as projections, size changes and geometrical transformations. 19 GEOMETRICAL TRANSFORMATIONS 2D transformation only the usual (2 • 2)matrix needs to be stored, the full matrix being easily restored simply by attaching the third column. Similarly, rather than using the general algorithm for multiplication, one can speed up the process, taking into account the nature of the third column, and avoiding the evaluation of non-intervening elements.

15). 15 Determining the position of point P. 161. Taking into account coherence in the object {a scan line is generally not very different from the preceding one) may largely reduce the computation time. For a detailed presentation of the algorithm and techniques of antialiasing, see Hearn and Baker [1]. 7 Graphics standards and graphics libraries Portability is an essential condition for designing simulation packages that can be widespread and easily transferred from one installation (workstation, graphics terminal) to another.

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Computer-Aided Molecular Design: Theory and Applications by Jean-Pierre Doucet, Jacques Weber


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