Computer-generated molecular

These full color transparencies of illustrations from the text include reproductions of spectra orbital diagrams key tables computer generated molecular models and step by step reaction mechanisms... 

For pattern-recognition analysis, each compound was initially represented by 896 computer-generated molecular descriptors. Before a descriptor could... 

Attempts to isolate the ferrocenyl dendrimers described above in a crystalline form suitable for X-ray structural determination have so far been unsuccessful. For this reason, we have used computer-generated molecular models in order to gain further information about the structural features of these materials. Figure 3 illustrates an energy-minimized structure determined from CAChe molecular mechanic calculations of the ferrocenyl dendrimer 2. From these studies, we have measured approximate diameters of 2 run for the first-generation dendrimers 1,3, and 5, and 3 nm for the second-generation dendrimers 2,4, and 6. 

Figure 5 Examples of Data Generated on an Electrospray Ionization Mass Spectrometer, (a) Proteins Typically Produce Positive, Multiply Charged Ions and (b) Oligonucleotides Generate Negative, Multiply Charged Ions. Inset are the Computer-Generated Molecular Weight Spectra...

Figure 11. Computer generated molecular modeling of the structure of BMP.

Computer-generated molecular orbitals of H2. Combination of two hydrogen 1 s atomic orbitals leads to two H2 molecular orbitals. The lower-energy, bonding MO is filled, and the higher-energy, antibonding MO is unfilled. 

The conformation of cyclobutane. Part (a) shows computer-generated molecular models. Part (c) is a Newman projection along the C1-C2 bond, showing that neighboring C-H bonds are not quite eclipsed. 

H, white O, red). The ball-and stick model is shown inside a computer-generated molecular surface. The surface is color-coded to show how charge ranges from very positive (red) to very negative (blue). 

Fid. 6. Position of the Tyrl33 residue in soybean metLb in relation to the heme ring. Computer-generated molecular model using crystal coordinates (23) (Ellis and Freeman, unpublished data). 

Figure 1.—Continued. Computer-generated molecular model of synthetic pore proteins. (C) Energy-optimized parallel tetramers of T4CaIVS3 (upper) and T4M28 (lower). C is the end view with the N terminus in front (89). Residues are colored according to hydrophobicity see previous page.

Fig. 2 Left calix[4]arene tetraurea dimer,s 4. with the X-ray structure Right cylindrical capsule 5 and its computer-generated molecular model.

Correlation of solvent and cation inclusion induced changes in the CD spectra with the computer generated molecular models supports the cyclization mechanism 51,58) pjjg rotation of the C25 carboxylate accompanying cyclization destroys the plane and center of symmetry of the aromatic chromophore rendering it dissymmetric. Induction of dissymmetry into the aromatic chromophore establishes a diastereomeric relationship with the existing stereochemistry of the ionophore backbone. Since the... 

NEW computer-generated molecular orbital diagrams are presented in Chapter 10. 

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