Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution

Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations.     

Determination of the Dissociation Constants of Urocanic Acid Isomers in Aqueous Solutions

Summary. (E)- and (Z)-Urocanic acids are endogenous chemicals in the normal mammalian skin. The first and the second thermodynamic dissociation constants (pK _a1 and pK _a2) of urocanic acid isomers were determined using UV spectrophotometry in aqueous solutions. The values with standard deviation (pK _a1 = 3.43 ± 0.12 and pK _a2 = 5.80 ± 0.04) and (pK _a1 = 2.7 ± 0.3 and pK _a2 = 6.65 ± 0.04) were obtained to (E)- and (Z)-urocanic acids, respectively. The second dissociations were studied also by potentiometric titration in aqueous sodium chloride solutions up to the isotonic salt concentration (0.154 mol dm⁻³), and the second thermodynamic dissociation constants as well as activity parameters for both isomers were determined at temperature 25°C and for (E)-urocanic acid also at 37°C. The obtained pK _a2 values were close to those found by UV spectrophotometry. The equations for the calculation of the second stoichiometric dissociation constants of urocanic acid isomers on molality and molarity scale in aqueous sodium chloride solutions were derived. The obtained pK _a1 and pK _a2 values for (Z)-urocanic acid appear to be essentially lower than some previously reported values in literature. An erratum to this article is available at .     

The analytic hierarchy process with stochastic judgements

The analytic hierarchy process (AHP) is a widely-used method for multicriteria decision support based on the hierarchical decomposition of objectives, evaluation of preferences through pairwise comparisons, and a subsequent aggregation into global evaluations. The current paper integrates the AHP with stochastic multicriteria acceptability analysis (SMAA), an inverse-preference method, to allow the pairwise comparisons to be uncertain. A simulation experiment is used to assess how the consistency of judgements and the ability of the SMAA-AHP model to discern the best alternative deteriorates as uncertainty increases. Across a range of simulated problems results indicate that, according to conventional benchmarks, judgements are likely to remain consistent unless uncertainty is severe, but that the presence of uncertainty in almost any degree is sufficient to make the choice of best alternative unclear.     

Development of Counting Skills: Role of Spontaneous Focusing on Numerosity and Subitizing-Based Enumeration

Children differ in how much they spontaneously pay attention to quantitative aspects of their natural environment. We studied how this spontaneous tendency to focus on numerosity (SFON) is related to subitizing-based enumeration and verbal and object counting skills. In this exploratory study, children were tested individually at the age of 4–5 years on these skills. Results showed 2 primary relationships in children's number skills development. Performance in a number sequence production task, which is closely related to ordinal number sequence without reference to cardinality, is directly associated with SFON. Second, the association of SFON and object counting skills, which require relating cardinal and ordinal aspects of number, is mediated by subitizing-based enumeration. This suggests that there are multiple pathways to enumeration skills during development.     

An optimization approach for communal home meal delivery service: A case study

This paper is the first to discuss the communal home meal delivery problem. The problem can be modelled as a multiple travelling salesman problem with time windows, that is closely related to the well-studied vehicle routing problem with time windows. Experimental results are reported for a real-life case study from Central Finland over several alternative scenarios using the SPIDER commercial solver. The comparison with current practice reveals that a significant savings potential can be obtained using off-the-shelf optimization tools. As such, the potential for supporting real-life communal routing problems can be considered to be important for VRP practitioners.     

Mappings of finite distortion: the degree of regularity

This paper investigates the self-improving integrability properties of the so-called mappings of finite distortion. Let K(x)1 be a measurable function defined on a domain ΩRⁿ, n2, and such that exp(βK(x))L_loc¹(Ω), β>0. We show that there exist two universal constants c₁(n),c₂(n) with the following property: Let f be a mapping in W_loc^1,1(Ω,Rⁿ) with |Df(x)|ⁿK(x)J(x,f) for a.e. xΩ and such that the Jacobian determinant J(x,f) is locally in L¹ log^−c₁(n)βL. Then automatically J(x,f) is locally in L¹ log^c₂(n)βL(Ω). This result constitutes the appropriate analog for the self-improving regularity of quasiregular mappings and clarifies many other interesting properties of mappings of finite distortion. Namely, we obtain novel results on the size of removable singularities for bounded mappings of finite distortion, and on the area distortion under this class of mappings.     

Can a linear value function explain choices? An experimental study

We investigate in a simple bi-criteria experimental study, whether subjects are consistent with a linear value function while making binary choices. Many inconsistencies appeared in our experiment. However, the impact of inconsistencies on the linearity vs. non-linearity of the value function was minor. Moreover, a linear value function seems to predict choices for bi-criteria problems quite well. This ability to predict is independent of whether the value function is diagnosed linear or not. Inconsistencies in responses did not necessarily change the original diagnosis of the form of the value function. Our findings have implications for the design and development of decision support tools for Multiple Criteria Decision Making problems.