A bio-mechanical model for coupling cell contractility with focal adhesion formation

Focal adhesions (FAs) are large, multi-protein complexes that provide a mechanical link between the cytoskeletal contractile machinery and the extracellular matrix. They exhibit mechanosensitive properties; they self-assemble upon application of pulling forces and dissociate when these forces are decreased. We rationalize this mechano-sensitivity from thermodynamic considerations and develop a continuum framework in which the cytoskeletal contractile forces generated by stress fibers drive the assembly of the FA multi-protein complexes. The FA model has three essential features: (i) the low and high affinity integrins co-exist in thermodynamic equilibrium, (ii) the low affinity integrins within the plasma membrane are mobile, and (iii) the contractile forces generated by the stress fibers are in mechanical equilibrium and change the free energies of the integrins. A general two-dimensional framework is presented and the essential features of the model illustrated using one-dimensional examples. Consistent with observations, the coupled stress fiber and FA model predict that (a) the FAs concentrate around the periphery of the cell; (b) the fraction of the cell covered by FAs increases with decreasing cell size while the total FA intensity increases with increasing cell size; and (c) the FA intensity decreases substantially when cell contractility is curtailed.     

Ferromagnetism in a dinuclear nickel(II) complex containing triethylenetetramine and tricyanomethanide

Triethylenetetramine (L(4)) was used as a tetradentate blocking ligand that, after complexation with Ni(II), leaves two sites ready for ligation with tricyanomethanide. The formed binuclear complex [L(4)Ni(NCC(CN)CN)(2)NiL(4)](ClO(4))(2) exhibits a ferromagnetic coupling with J/hc = +0.15 cm(-1) and g(Ni) = 2.126; below 16 K, a ferromagnetic ordering is evidenced by ac magnetic susceptibility (both in-phase and out-of-phase), magnetization, field-cooled magnetization, and zero-field-cooled magnetization measurements.     

New intra-intermolecular criss-cross cycloaddition of unsymmetrical allenylazines with alkynes leading to three fused five-membered heterocycles

This report describes a new type of intra-intermolecular criss-cross cycloadditions. Thermal reactions of unsymmetrical allenylazines in the presence of alkynes led to three fused five-membered heterocycles in some cases. In the case of unsymmetrical substituted alkynes, a regioselectivity was observed. The molecular structures of all products are discussed. One X-ray crystal structure is also reported.     

Improving the performance of molecular dynamics simulations on parallel clusters

In this article a procedure is derived to obtain a performance gain for molecular dynamics (MD) simulations on existing parallel clusters. Parallel clusters use a wide array of interconnection technologies to connect multiple processors together, often at different speeds, such as multiple processor computers and networking. It is demonstrated how to configure existing programs for MD simulations to efficiently handle collective communication on parallel clusters with processor interconnections of different speeds.     

A graph-theoretic approach to quantitative structure—activity/reactivity studies

Characterization of molecular species based on the use of suitable graph invariants (graph paths, in particular) can provide a quantitative means of encoding structure; the technique is complementary to commoner approaches to studies of quantitative structure— activity relationships. Graph path encoding is here applied to quantitative studies of relationships between molecular structures and biological activity; the examples are the rates of various substrate reactions with hexoldnase, and the potential opiate-like activity of enkephalin analogs.     

Bis(PheOH) maleic acid amide-fumaric acid amide photoizomerization induces microsphere-to-gel fiber morphological transition: the photoinduced gelation system

The photoinduced gelation system based on 1 (non-gelling) to 2 (gelling) molecular photoisomerization in water results by microspheres (1) to gel fibers (2) transformation at the supramolecular level.     

Oscillating autoxidation reaction of p-xylene in the liquid phase, catalyzed by metal oxides

Oscillatory reaction was observed during liquid-phase oxidation of p-xylene in the presence of certain transition metal oxides as catalysts. Experimental conditions under which oscillations occur and parameters influencing this behavior are described.

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Hybridization in some macrocyclic polyacetylenes

The hybridization in several cyclic polyacetylene compounds has been calculated by the maximum overlap method, assuming planar and non-planar geometries of the molecules. In the planar configuration the hybrids describing the molecular skeleton deviate from the corresponding bond directions. We have a few “bent” bonds, but in contrast to the situation in small rings, here the deviation angles are negative, i.e., the hybrids point toward the inside of the ring. Non-planar structures in which acetylene groups are kept in a plane and CCH₂ or CH₂ groups are displaced out of the plane show less deviation from the bond directions of bent bonds. Furthermore, the deviation angles decrease with an increase in the out-of-plane displacement of methylene groups. Finally, when the angle of bending of the molecules approaches 50°, the deviation vanishes, predicting a puckered conformation for the molecules. Correlation between CC stretching vibration frequencies and the corresponding CC bond overlap is discussed.