Ball Stick

Ip Talie a njpshol ( j Caal tUj Hral K, t. ShdOtnO Show inOOX f Ball Stick... 

Fig. 14.4 ASmGeSe4 compounds viewed parallel to the SmCeSe4 layers. Dashed lines indicate unit cell boundaries in each case. CeSe4 tetrahedra are drawn as tetrahedral solids, and the SmSe environments are drawn using a ball-stick model. In all...

Figure 13. Various cores (64, 65, 66, 67) and ball stick models of the second-generation dendrimers resulting from them.

Fig. 2 Structure drawing of saxagliptin. Binding region of DPP-IV showing saxa-gliptin (ball-stick model) interactions with key amino acid residues (stick model) from X-ray crystal structure (3BJM) (produced with Pymol)...

Figure 1.9 Ribbon representation of CyPA-CsA-CN. The catalytic subunit (CNA) of CN is shown in gold, the regulatory subunit (CNB) of CN cyan, cyclosporin (CsA) green, cyclophylin (CyPA) red, the Zn2+ and Fe3+ ions pink, and the Ca2+ ions blue. The residues from CN involved in binding of CyPA-CsA are shown as a blue ball-stick representation (reprinted with permission from Ref. [38]. Copyright 2007 National Academy of Sciences, USA.)...

Figure 23. Steady-state fluorescence spectra of tryptophan and supramolecule BI18C6 in CH3CN and CH3OH at excitation of 290 nm. The ball-stick structures of two solvent molecules with their dipole moments are also shown. Note the different shifts in two solvents with and without addition of KI.

Figure 7.7. A single layer of tin(II) phosphate (a) ball-stick model, (b) polyhedral representation. Note that the lone-pair electrons are needed to complete the tetrahedra for Sn(II) (Vaidhyanathan and Natarajan [26]).

Fig. 17. Stereo ball-stick model of serum albumin structure at the region around residue Cys-34. Red, oxygen yellow, carbon blue, nitrogen green, sulfur. Figure drawn using program Turbo FRODO (Cambillaux and Horjales, 1987).

Figure 10. Superimposed optimized geometries from the gas-phase and COSMO calculations for (a) the reactant supermolecule of the hydration process rOl cis-Pt(NH3)2Cl,+H20 arrow points to the change of water position passing from the gas-phase (thin sticks) to die PCM structure (balls sticks), (b) the product supermolecule plO neutral (gas phase - thin sticks) and ion pair structures (PCM -ball sticks). Arrow shows the proton transfer from an aqua-ligand to a released NH/ panicle.

Balls Sticks easy to use structure visualization and animation program, T. C. Ozawa and S. J. Kang, J. Appl. Crystallogr., 2004, 37, 679 BALSAC software by K. Hermann, Fritz... 

Diffraction of light in two-dimensional lattices and their calculations were known in Laue s time an additional information. They have been the basis for Laue s calculation of three-dimensional diffraction lattices from X-ray experiments as a result he formulated a model of a spatial symmetrical structure of ions in a salt crystal abstract mental model. Laue proposed the use of realistic models in order to better visualize the concepts - but needed irrelevant items like balls, sticks and glue, in order to construct closest packings of spheres or spatial lattice models concrete models. 

Fig. 8. a Hypothetical hydrogen-bonded strands formed by amides 2 and 3. Crystal structure of 5 shown b in ball stick (hydrogen atoms removed for clarity)... 

Fig. 3.1. Visualization of a drug molecule N-(4-hydroxy-phenyl)-acetamide (Tylenol or acetaminophen) computerized with different levels of graphic representations. (A) Molecular structure of the drug Tylenol. (B) Ball-stick model showing atomic positions and types. (C) Ball-stick model with van der Waals dot surfaces. (D) Space-filled model showing van der Walls radii of the oxygen, nitrogen, and carbon atoms. (E) Solvent accessible surface model (solid) (solvent radius, 1.4A). (See black and white image.)...

Fig. 4.32 Molecular model of the complex calculated with molecular mechanics. In the upper panel, the combination of the CPK (two curdlan chains) and ball-stick (poly(C)) models shows how the poly(C) chain can accommodate in the groove that has been created after one SPG chain is taken out. The lower panel shows the hydrogen bonding site speculated from the calculation. The numbers in the figure show the distance between the atoms in the hydrogen bonds in A.

Figure 6.4. Hing-pung ball sticking to a smooth rubber coating.

The next step in molecular complexity beyond "ball + stick quantum mechanical motion involves interaction between an inert gas with a monomer with internal rotational structure, e.g. Ar + H2O. For this system we have assistance from both the near and far IR. Cohen et al. in the Saykally laboratories have utilized direct absorption far IR spectroscopy to detect two bands (2-II and II-S) in the Ar-H20 complex. These were ascribed initially to rotation-tunneling transitions between K 0 and K=1 manifolds of a quasirigid complex, but more recently have been reinterpreted in terms of near free internal rotor motion of the H2O in the presence of the Ar. There have been recent efforts by Hutson to fit the two bands to an angular intermolecular potential, but there proved to be more important terms in the expansion than data and thus a family of possible curves could be inferred. 

Go to the Molecule Library and select a water molecule by clicking on H2O. From the Display option in the menu, choose Ball Stick. 

Figure 2. (A) Ball-stick structure model of hexagonal layered structure LiM02 (M = Mn, Co, or Ni) and (B) unit cell of LiM02 (M = Mn, Co, or Ni).

Compilation of microwave and electron diffraction data and references Assistance to trace back references on all experimental methods Expert assistance at the evaluation of electron diffraction data Drawing of ball-stick molecular models Introduction (1.6.6)... 

F. 2.1 Partitioning of a simulation box into an active zone (with light blue background), an environment zone (white background) and for some methods a transition zone (with blue background). The active center is symbolized with an orange disk. QM molecules are shown in Ball Stick while MM water molecules are shown with lines... 

Ball Stick in the Figures. The environment region includes the bulk solvent molecules described at the MM level, and will be depicted with lines. Each solvent molecule is either in the active zone, or in the transition region or in the environment zone. The QM/MM border does not cut through solvent bonds, even though methods that allow it have been developed [29]. 

Fig. 2.4 Schematic illustration of ONIOM-XS method. (A) ONIOM-XS enta-gy with (partially) QM solvent molecules in Ball Stick, while molecules with lines are MM. Size of the Ball Stick QM molecules in the transition zone illustrate their percentage of QM character (a) Small QM/MM partition SqI, contains only solvent molecule in the active zone (b) Large QM/MM partition S h contains solvent molecules in the active and transition regions...

Fig. 2.6 Schematic illustiation of BF method. (A) Forces applied to each molecule. Ball Stick molecules are assigned forces from the QM/MM calculations, while molecules with lines are assigned MM forces (a) Nature of the solvent molecules in the QM/MM simulation (b) Nature of the solvent molecules in the MM calculation...

Fig. 2.8 Schematic illustration of adaptive methods, (a) Continuous evolution of the nature of solvent molecule from QM (shown as Ball Stick) to MM (shown as lines). The percentage of QM nature is schematized by the size of the Ball Stick drawing.( b) and (c) Two contributing partitions that determine the QM/MM character of water 2 (b) Water 2 is QM, (c) Water 2 is MM...

Fig. 2.9 Illustration of the PAP method for a methanol molecule (in the bottom left comer in yellow) solvated in water. QM molecules are shown in Ball Stick while MM molecules ate shown with lines. (A) QM characters of solvent molecules in a PAP simulation In the transition zone, the size of a molecule indicates its proportion of QM character. On the right, all the computed partitions are shown, ordered by the number of QM solvent molecule, ranging fiom 0 to 4 in this example...

Fig. 2.10 SAP or DAS simulation (A) the percentage of QM nature is schematized by the size of the Ball Stick drawing. In SAP, these weights are used to compute the energy, while in DAS they are used to compute the forces. On the right, the ordered partitions are shown. As indicated in the text, they all have a different number of QM molecules, ranging from 0 to 4 in this example...

QY, Quantum yields (photodecomposition processes for the compound J, Photolysis frequencies (j-values) in the lower troposphere S, Structure, molecular (ball-stick and 3-D figures)... 

---