Theoretical assumptions

While this is disappointing, the nonuniqueness theorem also shows that if some empirical potential is able to predict correct protein folds then many other empirical potentials will do so, too. Thus, the construction of empirical potentials for fold prediction is much less constrained than one might think initially, and one is justified in using additional qualitative theoretical assumptions in the derivation of an appropriate empirical potential function. 

Semiempirical AIO Theory Caveats and Performance. The same basic theoretical assumptions are made as in ab initio theory. 

With this kernel, the disruption rate is proportional to the particle volume. This theoretical assumption of the disruption rate dependence on particle volume was validated by Synowiec etal. (1993), by demonstrating that a third-order dependence on the particle size (and therefore a proportionality on particle... 

A+B L -fl/2) have also been used. The theoretical assumption underlying an inverse power dependence is that the basis set is saturated in the radial part (e.g. the cc-pVTZ ba.sis is complete in the s-, p-, d- and f-function spaces). This is not the case for the correlation consistent basis sets, even for the cc-pV6Z basis the errors due to insuficient numbers of s- to i-functions is comparable to that from neglect of functions with angular moment higher than i-functions. 

To study the flow behavior of an incompatible TP-TLCP binary system through a capillary, we first take into consideration some experimental observations and theoretical assumptions ... 

The curve marked ion-dipole is based on the classical cross-section corresponding to trajectories which lead to intimate encounters (9, 13). The measured cross-sections differ more dramatically from the predictions of this theory than previously measured cross-sections for exothermic reactions (7). The fast fall-off of the cross-section at high energy is quite close to the theoretical prediction (E 5 5) (2) based on the assumption of a direct, impulsive collision and calculation of the probability that two particles out of three will stick together. The meaning of this is not clear, however, since neither the relative masses of the particles nor the energy is consistent with this theoretical assumption. This behavior is, however, probably understandable in terms of competition of different exit channels on the basis of available phase space (24). 

Cognitive-behavioral therapy (CBT) is based on the theoretical assumption that alcohol and other substance use problems are related to maladaptive so-... 

Although empirical studies usually present and explain these two forms of adaptation using the same theoretical assumptions, there are reasons to believe that they are conceptually different. This distinction is made on the grounds that psychological adaptation can be analyzed better within a psychopathological approach whereas sociocultural adaptation would be better dealt with by the social skills theories (Ward, 1996). 

The maximum spot sales quantity assumes that the sales price can be reduced to zero. This is of course a theoretic assumption rarely found in practice. From a model perspective it is important to determine the zero point in order to evaluate, if defined absolute and relates sales quantity boundaries are still associated with positive sales prices. 

The theoretical assumptions used in the SP method are as follows (1) The detailed structure of the layer of the adsorbed molecules is not important and is regarded as a liquid film. (2)... 

As compiled in Table 2, the sequence C60 —1 [C60] — [C60]2- displays variations in the typical C/C bond lengths which agree with the theoretical assumption that the tlu orbitals are antibonding with respect to the 6 6 carbon/carbon double bonds and bonding with respect to the 5 6 carbon/carbon single bonds. 

Szczepaniak performed in vitro measurements using Intralipid as a model for IMCL and soybean oil for EMCL, confirming the theoretical assumptions and in vivo experiments of Boesch. 

These theoretical results are confirmed experimentally. In attempts to prepare a resin with a ratio of the starting materials of HHPA diisopropanolamine 2.3 1 the mixture gelated. This is reflected in Scheme 1, example 1 (n = 2). If a ratio of HHPA diisopropanolamine 3.2 1 is chosen (Scheme 1, example 2, n = 5/6), the system does not gelate. By GPC analysis it was verified that the theoretical assumptions made in Scheme 1 are valid for this system. Besides the hyperbranched material, the presence of hexahydrophthalic acid is demonstrated. The quantity of the acid is in close agreement (29 %) with the calculated value (28%). 

In most cases, except those in earlier comparative studies between the real-photon method and the dipole-simulation method, the absolute cross-section values obtained by both methods agree with each other [27]. Comparison of obtained cross-section values between the two methods were discussed in detail [27, 2, and references therein] and summarized in conclusion [5]. It should be noted, at least briefly, that it is essentially difficult to accurately obtain the absolute values of photoabsorption cross sections (u) in the dipole-simulation experiments, and it is necessary to use indirect ways in obtaining those values as the application of the TKR sum rule, Eq. (3), to the relative values of the cross sections obtained partly with theoretical assumptions. Moreover, in some cases, in relatively earlier dipole-simulation experiments, particularly of corrosive molecules upon their electron optics with poorer energy resolutions, serious discrepancy from the real-photon experiments was clearly pointed out in the obtained absolute values of photoabsorption cross sections [5,20,25-28]. 

There are several explanations for these deviations. As Figure 11 indicates, it takes some time to establish the adsorption equilibrium. Thus, the theoretical assumption concerning the adsorption equilibrium and resulting in Equation 3 may not be satisfied adequately. Here a higher initial silicic acid concentration would result. On the other hand, at high silicic acid concentrations the Langmuir isotherm is an idealization which will not properly represent experimental data of extensive... 

Predictions of the extent of conversion to the superfluid state at zero Kelvin vary from 10% to 100%, depending upon the theoretical assumptions employed in the predictions. 

At each stage of the project development the sequence and scope of the survey and the components consisting geotechnical conditions for the pipeline construction will be determined by taking into consideration the above-mentioned theoretical assumptions. While solving the issue the geotechnical conditions for the pipeline construction represent a determined common system of such interrelated system-generating components as ... 

Deviating from the primary method for pH, measurements for deriving SSs are carried out in cells, separating the solutions by a diffusion-limiting or liquid junction device. Liquid junction potentials forming as a result cannot be determined directly and vary with the composition of the solution forming the junction and the geometry of the junction device. The uncertainty due to the liquid junction potential can be estimated from independent measurements or from theoretical assumptions. 

TCDD would be decreased by consumption of the nonabsorbable oil from 5.2. to 2.1 years. However, this is a theoretical assumption based on the PBPK model. 

Naive approaches avoid theoretical assumptions and instead focus on statistics about solved RNA structures, using these to probabilistically align new sequences with solved structures. One elegant approach to this problem has used an rRNA database to generate a novel RNA-specific substitution matrix. The advantage of this approach is that it makes the whole spectrum of primary-structure sequence-analysis tools available for secondary-structure prediction (27). 

The third fundamental component in the QSAR model is the mathematical algorithms. Many methods have been used, and in the last years, there has been an increase of the methods, and hence, quite probably this trend will continue, introducing many other methods [4—6]. Classical QSAR methods, used decades ago, were simple linear relationships. Corwin Hansch has been a pioneer of these methods [2]. An example can be the linear relationship between the fish toxicity and the partition coefficient between octanol and water, called Kow [3]. Kow, and its logarithm, called log P, is still the most popular chemical descriptor used in QSAR models for fish toxicity, and it is the base of software programs used by the US Environmental Protection Agency for fish toxicity [11]. The theoretical assumptions for the use of log P are that (1) octanol mimics the lipophylic component of the fish cell, and (2) the toxic effect is due to the adsorption of the chemical substance into the cell. 

Other chemical descriptors have been used to model other properties, or to improve the QSAR models with log P. The attempt has been to avoid the errors of the QSAR models. Indeed, some chemicals were not correctly modeled, and other descriptors have been introduced, producing multilinear relationships. The theoretical assumptions were modeled keeping into account other physico-chemical parameters, such as chemical reactivity, through chemical descriptors, such as the energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). 

The identicalness of the ionization sites in a linear polyelectrolyte (Tanford, 1961) stimulated the interest of Walter and Jacon (1994) in a possible relationship between Kz and M of ionic polysaccharides displaying the characteristic titration curve of a weak, monobasic acid. Without any theoretical assumption, Eq. (S.4) was derived from simple algebra by combining elementary principles of the dissociation theory of weak acids with polymer segment theory ... 

To pursue the goal of obtaining a simple formula for the estimation of DB which does not rely on experimental diffusion data, reference Eq. (6-20) for all plastic materials was developed (Brandsch et al. 1999). The theoretical assumptions for this equation are given in Chapter 6. Following the approach treated in Chapter 6 a refined equation for DP resulted ... 

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