Noncovalent cross-links in context with other structural and functional elements of proteins

Proteins are heteropolymers with evolutionary selected native sequences of residues. These native sequences code for unique and stable 3D structures indispensable for biochemical activity and for proteolysis resistance, the latter which guarantees an appropriate lifetime for the protein in the protease rich cellular environment. Cross-links between residues close in space but far in the primary structure are required to maintain the folded structure of proteins. Some of these cross-links are covalent, most frequently disulfide bonds, but the majority of the cross-links are sets of cooperative noncovalent long-range interactions. In this paper we focus on special clusters of noncovalent long-range interactions: the Stabilization Centers (SCs). The relation between the SCs and secondary structural elements as well as the relation between SCs and functionally important regions of proteins are presented to show a detailed picture of these clusters, which are believed to be primarily responsible for major aspects of protein stability.     

Rheological analysis of the structural properties effecting the percutaneous absorption and stability in pharmaceutical organogels

This study presents the organogels of glyceryl monostearate emulsifiers and coconut oil as an alternative for developing the traditional organogels. We investigated how the emulsifier type affects the semisolid consistency and the drug release. In these aspects we compared glyceryl monostearate organogels (GMSO) to commercially available references, while studying the effect of the individual constituents on the structural and functional properties.Rheology provided indirect information on the structure, relevant from an application point of view. We observed that glyceryl monostearate as an organogelator results in a network with elastic nature and moderate crosslink energy. The products had low viscosity and low yield value which means practically an easily spreadable pharmaceutical dosage form with soft consistency.Modelling the percutaneous absorption in vitro, we observed that the diffusion of the piroxicam incorporated was significantly affected by the thermodynamical potency of piroxicam, which was favoured by the emulsifier. The glyceryl monostearate enhanced the partition of the suspended drug, resulting in higher drug release.This paper was presented at the first Annual European Rheology Conference (AERC) held in Guimarães, Portugal, September 11-13, 2003.     

Chaotic cluster itinerancy and hierarchical cluster trees in electrochemical experiments

Experiments on an array of 64 globally coupled chaotic electrochemical oscillators were carried out. The array is heterogeneous due to small variations in the properties of the electrodes and there is also a small amount of noise. Over some ranges of the coupling parameter, dynamical clustering was observed. The precision-dependent cluster configuration is analyzed using hierarchical cluster trees. The cluster configurations varied with time: spontaneous changes of number of clusters and their configurations were detected. Simple transitions occurred with the switch of a single element or groups of elements. During more complicated transitions subclusters were exchanged among clusters but original cluster configurations were revisited. At weaker coupling the system itinerated among lower-dimensional quasistationary chaotic two-cluster states and higher-dimensional states with many clusters. In this region the transitions showed characteristics of on-off intermittency.     

A Volume Formual for Medial Sections of Simplices

Let S _d be a d-dimensional simplex in R ^d , and let H be an affine hyperplane of R ^d . We say that H is a medial hyperplane of S _d if the distance between H and any vertex of S _d is the same constant. The intersection of S _d and a medial hyperplane is called a medial section of S _d . In this paper we give a simple formula for the (d-1)-volume of any medial section of S _d in terms of the lengths of the edges of S _d . This extends the result of Yetter from the three-dimensional case to arbitrary dimension. We also show that a generalization of the obtained formula measures the volume of the intersection of some analogously chosen medial affine subspace of R ^d and the simplex.     

Galerkin Approximations for the Linear Parabolic Equation with the Third Boundary Condition

We solve a linear parabolic equation in ^d , d 1, with the third nonhomogeneous boundary condition using the finite element method for discretization in space, and the -method for discretization in time. The convergence of both, the semidiscrete approximations and the fully discretized ones, is analysed. The proofs are based on a generalization of the idea of the elliptic projection. The rate of convergence is derived also for variable time step-sizes.     

Book Reviews: Computational Molecular Biology edited by Jerzy Leszczynski (Jackson State University)

Structural Chemistry -     

A new general algorithmic method in reaction syntheses using linear algebra

We discuss here a new general linear algebraic method (both model and algorithm) for describing and generating (among others) minimal reactions and also minimal mechanisms in stoichiometry, or dimensionless groups in physics as well. (Further applications in process network syntheses will be discussed in .) With some minor modifications of the input this method can be extended for several related questions: for generating direct and overall reactions, direct (steady state) mechanisms, for finding the possible resulting (overall) reactions among all possible mechanisms, etc.Computational results in section 4 show the speed of our algorithm.We give also mathematical background and results in sections 3, 5 and 6. However, we do not restrict ourselves to mathematics only, we also talk on the language of chemistry, too.The theoretical results in sections 3.2, 3.3, 5 and the computational examples in section 4 are completely new, further theoretical results will appear in and in .     

Comparison of separation performances of amylose- and cellulose-based stationary phases in the high-performance liquid chromatographic enantioseparation of stereoisomers of β-lactams

High-performance liquid chromatographic methods were developed for the separation of the enantiomers of 19 β-lactams. The direct separations were performed on chiral stationary phases containing either amylose tris(3,5-dimethylphenylcarbamate), (Kromasil® AmyCoat? column) or cellulose tris(3,5-dimethylphenylcarbamate), (Kromasil® CelluCoat? column) as chiral selector. The different methods were compared in systematic chromatographic examinations. The separations were carried out with good selectivity and resolution. The AmyCoat? and CelluCoat? columns appear to be highly complementary. The best separations of bi- and tricyclic β-lactam stereoisomers were obtained with the AmyCoat? column, while the 4-aryl-substituted β-lactams were better separated on the CelluCoat? column. The elution sequence was determined in all cases; no general rule could be established.