Spherical distance

In a subsequent study, we examined the influence of seven similarity indices on the enrichment of actives using the topological CATS descriptor and the 12 COBRA datasets [31]. In particular, we evaluated to what extent different similarity measures complement each other in terms of the retrieved active compounds. Retrospective screening experiments were carried out with seven similarity measures Manhattan distance, Euclidian distance, Tanimoto coefficient, Soergel distance, Dice coefficient, cosine coefficient, and spherical distance. Apart from the GPCR dataset, considerable enrichments were achieved. Enrichment factors for the same datasets but different similarity measures differed only slightly. For most of the datasets the Manhattan and the Soergel distance... 

The wave function T i oo ( = 11 / = 0, w = 0) corresponds to a spherical electronic distribution around the nucleus and is an example of an s orbital. Solutions of other wave functions may be described in terms of p and d orbitals, atomic radii Half the closest distance of approach of atoms in the structure of the elements. This is easily defined for regular structures, e.g. close-packed metals, but is less easy to define in elements with irregular structures, e.g. As. The values may differ between allo-tropes (e.g. C-C 1 -54 A in diamond and 1 -42 A in planes of graphite). Atomic radii are very different from ionic and covalent radii. 

STM and AFM profiles distort the shape of a particle because the side of the tip rides up on the particle. This effect can be corrected for. Consider, say, a spherical gold particle on a smooth surface. The sphere may be truncated, that is, the center may be a distance q above the surface, where q < r, the radius of the sphere. Assume the tip to be a cone of cone angle a. The observed profile in the vertical plane containing the center of the sphere will be a rounded hump of base width 2d and height h. Calculate q and r for the case where a - 32° and d and h are 275 nm and 300 nm, respectively. Note Chapter XVI, Ref. 133a. Can you show how to obtain the relevent equation ... 

For the interaction between a nonlinear molecule and an atom, one can place the coordinate system at the centre of mass of the molecule so that the PES is a fiinction of tlie three spherical polar coordinates needed to specify the location of the atom. If the molecule is linear, V does not depend on <() and the PES is a fiinction of only two variables. In the general case of two nonlinear molecules, the interaction energy depends on the distance between the centres of mass, and five of the six Euler angles needed to specify the relative orientation of the molecular axes with respect to the global or space-fixed coordinate axes. 

The form factor f takes the directional dependence of scattering horn a spherical body of finite size into account. The reciprocal distance s depends on the scattering angle and the wavelength A as given by Eq. (23). 

However, one of the most successfiil approaches to systematically encoding substructures for NMR spectrum prediction was introduced quite some time ago by Bremser [9]. He used the so-called HOSE (Hierarchical Organization of Spherical Environments) code to describe structures. As mentioned above, the chemical shift value of a carbon atom is basically influenced by the chemical environment of the atom. The HOSE code describes the environment of an atom in several virtual spheres - see Figure 10.2-1. It uses spherical layers (or levels) around the atom to define the chemical environment. The first layer is defined by all the atoms that are one bond away from the central atom, the second layer includes the atoms within the two-bond distance, and so on. This idea can be described as an atom center fragment (ACF) concept, which has been addressed by several other authors in different approaches [19-21]. 

The truncated octahedron and the rhombic dodecahedron provide periodic cells that are approximately spherical and so may be more appropriate for simulations of spherical molecules. The distance between adjacent cells in the truncated octahedron or the rhombic df)decahedron is larger than the conventional cube for a system with a given number of particles and so a simulation using one of the spherical cells will require fewer particles than a comparable simulation using a cubic cell. Of the two approximately spherical cells, the truncated octahedron is often preferred as it is somewhat easier to program. The hexagonal prism can be used to simulate molecules with a cylindrical shape such as DNA. 

Spherically symmetric (radial) wave functions depend only on the radial distance r between the nucleus and the election. They are the Is, 2s, 3s. .. orbitals... 

The three-dimensional radius of gyration of a random coil was discussed in Sec. 1.10 and found to equal one-sixth the mean-square end-to-end distance of the polymer [Eq. (1.59)]. What we need now is a connection between two-and three-dimensional radii of gyration. Since the molecule has spherical symmetry r, r> = V + r + r, = 3r . If only two of these contributions are present, we obtain (2/3)rg 3 = rg2o- this result and Eq. (1.59) to... 

In view of the facts that three-dimensional coUoids are common and that Brownian motion and gravity nearly always operate on them and the dispersiag medium, a comparison of the effects of particle size on the distance over which a particle translationaUy diffuses and that over which it settles elucidates the coUoidal size range. The distances traversed ia 1 h by spherical particles with specific gravity 2.0, and suspended ia a fluid with specific gravity 1.0, each at 293 K, are given ia Table 1. The dashed lines are arbitrary boundaries between which the particles are usuaUy deemed coUoidal because the... 

Table 1. Effect of Spherical Particle Size on the Relative Brownian Diffusion and the Sedimentation Distances After 1 h in Water at 293 K...

For a line spark source, the flame volume is initially cylindrical with the cylinder length equal to the separation distance between the electrodes. Thus, for a cylindrical flame, = e, and the critical ignition volumes are equation 7 for a spherical flame and equation 8 for a cylindrical flame where = critical ignition volume, m /kg e = thickness of flame front, m and d = flame height, m. 

The concept of corresponding states was based on kinetic molecular theory, which describes molecules as discrete, rapidly moving particles that together constitute a fluid or soHd. Therefore, the theory of corresponding states was a macroscopic concept based on empirical observations. In 1939, the theory of corresponding states was derived from an inverse sixth power molecular potential model (74). Four basic assumptions were made (/) classical statistical mechanics apply, (2) the molecules must be spherical either by actual shape or by virtue of rapid and free rotation, (3) the intramolecular vibrations are considered identical for molecules in either the gas or Hquid phases, and (4) the potential energy of a coUection of molecules is a function of only the various intermolecular distances. 

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