Cosin

Figure 2 Flow diagram of the DHT with N=8, P=3. Broken lines represent transfer factors -1 while full lines represent unity transfer factor. The crossover boxes perform the sign reversal called for by the shift theorem which also requires the sine and cosine factors Sn, Cn.

Viscoelastic parameters Ki, K2 and q of the model are determined by fitting the experimental curve V(t) to the sum of cosines with constant coefficients ... 

For an isotropic material, all orientations are equally probable and all such products that have an odd number of Tike direction cosines will vanish upon averaging-. This restricts the nonvanishing tensor elements to those such as xVaaa abba - Similarly for the elements Such orientational averaging is crucial in... 

Illuminating the sample at grazing angles. The penetration depth of photons depends on the cosine of the incidence angle and, therefore, can be reduced by this procedure. Although such an approach has limited use, it has been successfully employed in a few instances, such as for x-ray diffraction experiments. 

Measurements of Stark splittings in microwave and radiofrequency spectra allow tliese components to be detennined. The main contribution to tire dipole moment of tire complex arises from tire pennanent dipole moment vectors of tire monomers, which project along tire axes of tire complex according to simple trigonometry (cosines). Thus, measurements of tire dipole moment convey infonnation about tire orientation of tire monomers in tire complex. It is of course necessary to take account of effects due to induced dipole moments and to consider whetlier tire effects of vibrational averaging are important. 

In the smectic Aj (SmA ) phase, tlie molecules point up or down at random. Thus, tire density modulation can be described as a Fourier series of cosines ... 

The rotationally resolved differential cross-section are subsequently smooth-ened by the moments expansion (M) in cosines [77-79] ... 

Differential cross-sections for particular final rotational states (f) of a particular vibrational state (v ) are usually smoothened by the moment expansion (M) in cosine functions mentioned in Eq, (38). Rotational state distributions for the final vibrational state v = 0 and 1 are presented in [88]. In each case, with or without GP results are shown. The peak position of the rotational state distribution for v = 0 is slightly left shifted due to the GP effect, on the contrary for v = 1, these peaks are at the same position. But both these figures clearly indicate that the absolute numbers in each case (with or without GP) are different. 

For the Fourier coefficients of the modulus and the phase we note that, because of the time-inversion invariance of the amplitude, the former is even in f and the latter is odd. Therefore the former is representable as a cosine series and the latter as a sine series. Formally,... 

The derivation of the D matrix for a given contour is based on first deriving the adiabatic-to-diabatic transformation matrix, A, as a function of s and then obtaining its value at the end of the arbitrary closed contours (when s becomes io). Since A is a real unitary matrix it can be expressed in terms of cosine and sine functions of given angles. First, we shall consider briefly the two special cases with M = 2 and 3. 

BPTI spectral densities Cosine Fourier transforms of the velocity autocorrelation function... 

Fig. 8. Spectral densities for BPTI as computed by cosine Fourier transforms of the velocity autocorrelation function by Verlet (7 = 0) and LN (7 = 5 and 20 ps ). Data are from [88].

Another view of this theme was our analysis of spectral densities. A comparison of LN spectral densities, as computed for BPTI and lysozyme from cosine Fourier transforms of the velocity autocorrelation functions, revealed excellent agreement between LN and the explicit Langevin trajectories (see Fig, 5 in [88]). Here we only compare the spectral densities for different 7 Fig. 8 shows that the Langevin patterns become closer to the Verlet densities (7 = 0) as 7 in the Langevin integrator (be it BBK or LN) is decreased. 

For examples of different types of similarity measures, see Table 6-2. The Tanimoto similarity measure is monotonic with that of Dice (alias Sorensen, Czekanowski), which uses an arithmetic-mean normaJizer, and gives double weight to the present matches. Russell/Rao (Table 6-2) add the matching absences to the nor-malizer in Tanimoto the cosine similarity measure [19] (alias Ochiai) uses a geometric mean normalizer. 

The resulting similarity measures are overlap-like Sa b = J Pxi ) / B(r) Coulomblike, etc. The Carbo similarity coefficient is obtained after geometric-mean normalization Sa,b/ /Sa,a Sb,b (cosine), while the Hodgkin-Richards similarity coefficient uses arithmetic-mean normalization Sa,b/0-5 (Saa+ b b) (Dice). The Cioslowski [18] similarity measure NOEL - Number of Overlapping Electrons (Eq. (10)) - uses reduced first-order density matrices (one-matrices) rather than density functions to characterize A and B. No normalization is necessary, since NOEL has a direct interpretation, at the Hartree-Fodt level of theory. 

Empirically, the Dice coefficient has worked better than cosine similarity in retrieving actives and is the standard choice for use with the ap and tt descriptors. 

As the scalar product of two vectors is related to the cosine of the angle included by these vectors by Eq. (4), a frequently used similarity measure is the cosine coefficient (Eq. (5)). 

Consider a periodic function x(t) that repeats between t = —r/2 and f = +r/2 (i.e. has period t). Even though x t) may not correspond to an analytical expression it can be written as the superposition of simple sine and cosine fimctions or Fourier series, Figure 1.13. 

The other situation we consider isk = it fa. Recall that exp(ix) can be written cos(x) + i sin(x). lfk = Tt/a then the sine terms will all be zero, leaving just the cosine terms cos(n7r), which can... 

Many of the torsional terms in the AMBER force field contain just one term from the cosine series expansion, but for some bonds it was found necessary to include more than one term. For example, to correctly model the tendency of O-C—C-O bonds to adopt a gauche conformation, a torsional potential with two terms was used for the O—C—C—O contribution ... 

The elements G,y can be calculated from the distance matrix using the cosine rule ... 

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