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Molecular graphic techniques

Methyl 2,3,5-tri-Q-acetyl a and p-D-ribofuranoside, 86 Michael reaction, 221-242 Mixed anhydride, 353 Molecular graphic techniques, 353 Molecular rearrangements, 183-190 ( )-Monomorine, 213 Monothioacetal, 21 Morphinans, 356-357... [Pg.195]

Taylor, R. The Cambridge Structural Database in molecular graphics techniques for the rapid identification of conformational minima. J. Molec. Graphics 4, 123-131 (1986). [Pg.725]

Several groups have used molecular graphics techniques to model ways In which ergosterol biosynthesis Inhibitors might bind to the active site of their target enzyme (13-14) and we have also looked at proehloraz and Its analogues In this way. [Pg.335]

These are descriptors derived from high-quality 2D projections of molecules or molecular aggregates obtained by current molecular graphic techniques, which can be an extensive source of quantitative information on molecular properties [Kiralj and Ferreira, 2003a]. [Pg.532]

R. Taylor,/. Mol. Graphics, 4,123 (1986). The Cambridge Structural Database in Molecular Graphics Techniques for the Rapid Identification of Conformational Minima. [Pg.52]

Details of the O migration mechanisms were deduced from the particle trajectories which were analyzed by using molecular graphics techniques. The O vacancies migrated between 0(1), 0(4) and 0(5) sites but not to 0(2) or 0(3) sites. The possible 0-ion jump paths were observed to be 0(l)-0(5), 0(l)-0(4) and 0(4)-0(5). X.Zhang, C.R.A.Catlow Physical Review B, 1992, 46[1], 457-62... [Pg.208]

It is likely that there will always be a distinction between the way CAD/CAM is used in mechanical design and the way it is used in the chemical process industry. Most of the computations requited in mechanical design involve systems of linear or lineatizable equations, usually describing forces and positions. The calculations requited to model molecular motion or to describe the sequence of unit operations in a process flow sheet are often highly nonlinear and involve systems of mixed forms of equations. Since the natures of the computational problems are quite different, it is most likely that graphic techniques will continue to be used more to display results than to create them. [Pg.68]

MR is an ensemble of techniques that aims to place and orientate an approximate molecular model in the unit cell of the crystal being studied. This will provide the starting phases needed to calculate the initial electron density map from which the protein model can be built, either manually by iterative use of reconstruction with molecular graphics packages (Jones et al., 1991) followed by refinement (Murshudov et al., 1997), or automatically if diffraction data up to 2.3 Angstroms or better are available (ARP/wARP (Perrakis et al., 2001), Solve/Resolve (Terwilliger, 2003)). [Pg.97]

Contemporary computer-assisted molecular simulation methods and modern computer technology has contributed to the actual numerical calculation of solvent effects on chemical reactions and molecular equilibria. Classical statistical mechanics and quantum mechanics are basic pillars on which practical approaches are based. On top of these, numerical methods borrowed from different fields of physics and engineering and computer graphics techniques have been integrated into computer programs running in graphics workstations and modem supercomputers (Zhao et al., 2000). [Pg.285]

Crystallographers share the fruits of their work in the form of lists of atomic coordinates, which can be used to display and study the molecule with molecular graphics programs (Chapter 11). Less commonly, because fewer people have the resources to use them, crystallographers share the final structure factors, from which electron-density maps can be computed. The audience for structure factors includes other crystallographers developing new techniques of data handling, refinement, or map interpretation. [Pg.155]

Molecular graphics (Henkel and Clarke, 1985) refers to a technique for the visualization and manipulation of molecules on a graphical display device. The technique provides an exciting opportunity to augment the traditional description of chemical structures by allowing the manipulation and observation in real time and in three dimensions, of both molecular structures and many of their calculated properties. Recent advances in this area allow visualization of even intimate mechanisms of chemical reactions by graphical representation of the distribution and redistribution of electron density in atoms and molecules along the reaction pathway. [Pg.53]

Molecular Manipulation and Superimposition. To facilitate molecular comparisons, a variety of computer graphic techniques are available for three-dimensional manipulation and display of the stored structures in the library file (12,13). In our laboratory lateral stereo pair views of either single line or ball and stick models are displayed on a Tektronix 4014 graphics terminal linked to a Univac 1100/42 computer. [Pg.151]


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