Propensity Values

The substrate polymer beads used in this work are quite hard and do not swell and shrink when the solvent is changed. A measure of bead hardness is given by the swelling propensity value. This value is obtained by measuring the backpressure of a column with a tetrahydrofuran mobile phase and then with an aqueous phase. After correcting the eluent backpressure for viscosity, the swelling propensity, SP, is calculated by the following equation ... 

The neighbor-dependent sequence analysis of proteins revealed that the amino acid pair preference for secondary structures has its unique pattern and that such pattern are not always predictable by assuming proportional contributions from the propensity values of the individual amino acids (25,26). Some of those sequence patterns are most pronounced in some subgroups of secondary structures, such as the short loop and helix subgroups. Our analysis also yielded a series of amino acid dyads that showed preference for a particular secondary... 

Propensity values of 20 amino acid residues were computed on the training subset with the equation... 

Of all amino acid residues, methionine in the extramembrane state appears most often at the beginning of the sequence because the codon for this amino acid is at the same time the start codon. However, methionine, similarly to other amino acid residues, also appears inside of the sequence. As the first amino acid residue in the sequence, methionine does not possess left-hand neighbors. They are mimicked by the NH2-terminal space with a constant low propensity value. The lowest propensity value for the local environment X is that for methionine in the extramembrane state p = 0.0771). For this reason, the frequency distributions for methionine in the extramembrane state deviate most from the regular frequency distributions. 

Assign heUx and sheet propensity values and symbols (H, h, I, i, B, b for strong versus weak formers, indifferences and breakers). 

The second step of the in silico screen is to calculate H-bond propensities. For a given active ingredient (A) and a coformer (B), three sets of H-bond propensity calculations are performed for A on its own, for B on its own and for the two-component A B system. A multi-component (MC) score can be calculated by subtracting the propensity value of the most likely pure form interaction (AA or BB propensity) from the equivalent value for coaystal interactions (AB or BA propensity). A H-bonding-based drive towards cocrystal formation is indicated if the MC score is positive. 

The results of the molecular descriptor analysis listed in Table 2.4 indicate that AMG517 and sorbic acid do indeed have a molecular complementarity that would promote cocrystal formation. H-bond propensity values calculated for the AMG 517... 

Briefly, the algorithm first determines when the next reaction will occur based on the sum of probabilistic reaction rates, using Eq. 18.2. The method then establishes which of the M reaction channels will indeed occur, given the relative propensity values. The fxth reaction occurs when the cumulative sum of the x first terms becomes greater than r2a (Eq. 18.3). 

Figure 4.27 presents steady-state potentiostatic r vs 0Na results during NO reduction by H2 on Pt/p"-Al203f2 PInb values well in excess of 4000 are obtained for 0Na values below 0.002. This is due to the tremendous propensity of Na to induce NO dissociation on transition metal surfaces. Since Plj is often found to be strongly dependent on 0, (Figs. 4.26 and 4.27), it is also useful to define a differential promotion index pij from ... 

It is clear from Fig. 8 and Table 1 that the angle 0 does indeed decrease as expected if the n-pair models and rule 1 were applicable. Moreover, the hydrogen bond non-linearity 9 decreases along the series B = oxirane, oxetane, 2,5-dihydrofuran. On the other hand, the values of 9 for oxirane- -ClF and 2,5-dihydrofuran- -ClF (included in Fig. 8) reveal that the halogen bond shows little propensity to be non-linear. 

Concerns about psychotropic side effects, which can vary cross-culturally, often lead to premature cessation of psychotropics. This may be related to different propensities for and values placed on somatic experiences in different cultures. Transcultural research indicates that patients from non-Western cultures are more likely to present with predominantly somatic symptoms of psychiatric disorders (Ng, 1997 Parker, Gladstone 8c Chee, 2001), as cultural explanatory models and social demands may serve to bias information processing in the various domains of subjective experience (Angel 8c Thoits, 1987). Several studies have shown that the perception and reporting of side effects are influenced by cultural beliefs... 

Does the medicinal value of opiates outweigh their propensity for abuse ... 

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