Most cellular processes rely on large multiprotein complexes that must assemble into a well-defined quaternary structure in order to function. A number of prominent examples, including the 20S core particle of the proteasome and the AAA+ family of ATPases, contain ring-like structures. Developing an understanding of the complex assembly pathways employed by ring-like structures requires a chara...

We study the formation and structure of stable electrostatic complexes between polyanions (DNA and poly(styrene-sulfonate)) and linear polyethylenimine. The charge ratio x of the mixture is tuned by varying the concentration of the polycation at constant concentration of polyanion. In agreement with recent theories, dynamic light scattering and electrophoretic mobility measurements show two dis...

Seven copperIJII) complexes with the less bulky (compared to bis-phenyl-substituted imidazoles used in our previous studies) monodentate 2-phenylimidazole (LH) ligand have been prepared from the general Cu/ X−/LH (X− = NO3 −, ClO4 −, BF4 −, SO4 2−, Cl−) reaction system and were structurally characterized by X-ray diffraction. Interestingly, the choice of reaction/crystallization solvent provide...

Spin switching of organometallic complexes by ferromagnetic surfaces is an important topic in the area of molecular nanospintronics. Moreover, graphene has been shown as a 2D surface for physisorption of molecular magnets and strain engineering on graphene can tune the spin state of an iron porphyrin (FeP) molecule from S = 1 to S = 2. Our ab initio density functional calculations suggest that ...

The first stable dianionic Janus-type bis(maloNHC) was isolated and characterized. Details on the chemistry of this biscarbene with respect to its ability to support catalytically relevant metal complexes are provided. The molecular structures of two dinuclear gold and silver complexes were determined by X-ray crystallography.

Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum me...

Understanding how influenza viruses traverse the mucus and recognize host cells is critical for evaluating their zoonotic potential, prevention treatment of disease. The surface A virus covered with receptor-binding protein hemagglutinin receptor-cleaving enzyme neuraminidase, which jointly control interactions between cell. These proteins are organized in closely spaced trimers tetramers to fa...

A series of new β-ketoimines containing a ferrocene moiety and their BF2 complexes have been synthesized structurally characterized. The solvatochromism the was studied, putting in evidence redshift with increasing solvent polarity. This positive can be attributed to more polarized excited state compared ground state, due intramolecular charge transfer (ICT) transitions. exhibited weak emission...

Weak toxins are the "three-fingered" snake venoms toxins grouped together by having an additional disulfide in the N-terminal loop I. In general, weak toxins have low toxicity, and biological targets have been identified for some of them only, recently by detecting the effects on the nicotinic acetylcholine receptors (nAChR). Here the methods of docking and molecular dynamics simulations are us...

This article presents a detailed study of the hydrogen adsorption capacities small silicon-lithium binary nanoclusters. The stabilities H2 adsorbed clusters are assured by maximum hardness and minimum electrophilicity principle. Detail computational studies demonstrate that each Li in Si4Li, Si4Li2, Si4Li3 can adsorb 5H2, 4H2, 3H2 molecules, respectively, leading to total gravimetric density 7....