Corey-Pauling-Koltun models

Fig. 8. Model for the high affinity complex between horse Cc and CcO determined by Roberts and Pique (34). The backbone of horse Cc and CcO subunit II are shown with the side chains of selected lysines and acidic residues colored blue and red, respectively. The residue numbers on subunit II are for R. sphaeroides CcO. Van der Waals surfaces are shown for Cc heme and subunit II Trp143 and Met263. The CuA coppers are represented by green Corey-Pauling-Koltun models. Reprinted with permission from Ref. (18). Copyright 1999, American Society of Biochemistry and Molecular Biology.

Estimated by the Corey-Pauling-Koltun model n water at 25°C. ... 

To reach a peeper understanding of the role of cavity interactions in photochemical transformations, further study of the evolution of reaction intermediates by time-resolved techniques is needed. The results studies should be added to information on the structure of the complex. In this respect the molecular-modeling computation techniques that have been applied recently appear particularly useful and more reliable than the Corey-Pauling-Koltun models. 

A H-n.m.r. study on a 2 1 chromomycin A3-Mg complex in methanol has been undertaken in order to show the importance of the carbohydrate moiety in controlling the shape of the antibiotic. Based on n.m.r. data and inspection of Corey-Pauling-Koltun models, the probable structure of the inclusion complex between 8-anilino-l-naphthalene sulfonate and 2,6-di-C)-methyl-cyclomaltoheptaose has been determined. ... 

Fig. 2. From left to right, Corey-Pauling-Koltun molecular models of cyclohexa-amylose, cycloheptaamylose, and cyclooctaamylose viewed from the secondary hydroxyl side of the torus. 

Fig. 7. Corey-Pauling-Koltun molecular models of cyclohexaamylose complexes with p-f-butylphenyl acetate (top) and wi-t-butylphenyl acetate (bottom).

As measured on Corey-Pauling-Koltun molecular models the smaller value is for the ring of hydrogen atoms bonded to C-5, and the larger value is for the ring of hydrogen atoms bonded to C-3. The depth of the cyclodextrin cavity is 790-800 pm. 

The donor-acceptor distances were estimated using Corey-Pauling-Koltun molecular models. 

Fig. 27. Corey-Pauling-Koltun (CPK) models of Starburst poly(ethyleneimine) dendrimers of generations 0-5...

CPK Corey-Pauling-Koltun (molecular models) creatine phosphokinase... 

The synthetic peptide was then chromatographed using Cjg reversed phase HPLC. Native "oostatic factor" coeluted with the synthetic peptide indicating that "oostatic hormone" structure is NHj-Tyr-Asp-Pro-Ala-(Pro)j-COOH. A Corey-Pauling-Koltun (CPK) atomic model of the factor indicates that the carboxyl end of the molecule probably exhibits a left-handed helical conformation in solution due to the six proline residues (23). 

FIGURE 14.2 Molecular dynamics simulation of the diffusion of benzene within a hydrated lipid bilayer membrane. Benzene molecules are shown as Corey-Pauling-Koltun (CPK) models atoms in the phospholipid head groups are shown as ball and stick models and hydrocarbon chains and water molecules as dark and light stick models, respectively. (Reproduced with permission from Bassolino-Klinaas D, Alper HE, Stouch TR. Biochemistry 1993 32 12624-37.)... 

The solution (dichloromethane) spectra of polymers X, XI, and IX can be seen in Fig. 1. Surprisingly, the absorption spectrum of the l.c. p-methoxycinnamate polymer, IX, showed a 10 nm red shift relative to the two non-l.c.-cinnamate polymers, X and XI. We suggest that, in the thermodynamically most stable conformation the p-methoxycinnamate moiety was intramolecularly perturbed by the phenyl ester group. The ester, phenyl p-methoxycinnamate also shows this perturbation, but the alkyl and cycloalkyl esters do not. CPK (Corey-Pauling-Koltun) molecular models sow that the phenyl ester group could assume an orientation that was almost coplanar with the cinnamate moiety which could easily give rise to a 10 nm red shift (see Fig. 2). 

The synthesis of the two bile-acid-derived macrocycles shown in Figure 39 were recently reported by us [56]. Even though Corey-Pauling-Koltun (CPK) models showed that the cavities in these two compounds would be able to encapsulate monocyclic aromatic compounds, detailed binding studies carried out in organic solvents with a variety of aromatic compounds did not show any evidence for appreciable binding. There is clearly scope for design improvement to overcome this problem since the construction of this type of macrocycle is synthetically rather flexible. 

Figure 1.18 Corey-Pauling-Koltun (CPK) model of trifluoro- and trichloromethyl phenyl ketones. Reprinted from Ref. [21 (b)] with permission from Elsevier.

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