Ion Garate,1 Jairo Sinova,2,3 T. Jungwirth,3,4 and A. H. MacDonald1 1Department of Physics, The University of Texas at Austin, Austin, Texas 78712-0264, USA 2Department of Physics, Texas A&M University, College Station, Texas 77843-4242, USA 3Institute of Physics, ASCR, v.v.i., Cukrovarnicka 10, 162 53 Praha 6, Czech Republic 4School of Physics and Astronomy, University of Nottingham, Nottingha...

Oxidative damage to DNA, implicated in mutagenesis, aging, and cancer, follows electron loss that generates a radical cation that migrates to a guanine, where it may react with water to form 8-oxo-7,8-dihydroguanine (8-OxoG). Molecular dynamics and ab initio quantum simulations on a B-DNA tetradecamer reveal activated reaction pathways that depend on the local counterion arrangement. The lowest...

two n4-type schiff base ligands named n,n'-bis(2-pyridylmethylidene)-1,2-diiminoethane (l1) and n,n'-bis(2-pyridylmethylidene)-1,3-diiminopropane (l2) have been synthesized by the reaction of pyridine-2-carbaldehyde with ethylenediamine and propylenediamine, respectively. the binding abilities of l1 and l2 in dichloromethane towards cu2+, cd2+, co2+, ni2+, zn2+ and pb2+ ions were evaluated by p...

A nanospray MS(3) method deployed on a quadrupole linear ion trap hybrid can detect targeted peptides with high dynamic range and high sensitivity from complex mixtures without separations. The method uses a recognition algorithm that is a modification of the relative (Kullback-Leibler, KL) entropy characterization of probabilistic distance to detect if reference MS(3) fragmentation patterns ar...

We have used molecular modeling techniques to model the RNA tertiary structure of the viral RNA element (referred to as domain II of Rev responsive element, RRE) bound by the Rev protein of HIV. In this study, the initial three-dimensional model was built from its established RNA secondary structure, including three non-Watson-Crick G:G, G:A and G:U base pairs. Molecular dynamics (MD) simulatio...

Measurements of Pb, Cu, Zn, As, Ni, Hg, and Fe heavy metals and major elements and components such as Ca, HCO3, SO4, Na, K, Mg and Cl in soluble rain fractions were performed on rainwater collected at Arak plain during the rainy seasons of 2012. Concentrations of the heavy metals in the soluble fractions decreased for Fe, Pb, Zn, Ni, Cu, As and Hg, respectively and the major elements and compon...

Heavy metals released into the surface and ground water has been a major preoccupation for many years because of their increased discharge, acute toxicity, non-biodegradable nature and tendency for bioaccumulation [1-3]. Iron a common contaminant enters the water bodies through effluents of industries such as electroplating, mining, steel processing etc. The presence of Fe (II) in water results...

apotransferrin (apo tf)  in 0.1 m n-(2hydroxyethyl)piperazine-n2-ethanesulfanic acid at 25 ˚c  and ph 7.4 has been titrated with acidic solution of tb3+. the binding of tb3+ at  the two specific metal-binding sites of transferrin was followed from the changes in the difference uv spectra at 245 nm. the molar absorptivity per binding site for tb3+-tf is 22,500 ± 1000 m-1cm-1. to determine the tb...

Ion-mediated interaction is critical to the structure and stability of nucleic acids. Recent experiments suggest that the multivalent ion-induced aggregation of double-stranded (ds) RNAs and DNAs may strongly depend on the topological nature of helices, while there is still lack of an understanding on the relevant ion-mediated interactions at atomistic level. In this work, we have directly calc...

During floods, human exposure to pathogens through contaminated water leads to the outbreak of epidemic diseases. This research presents the first extensive assessment of surface and groundwater samples collected immediately after a flood (December 2015) and post-flood (April 2016) from the Adyar River of Chennai, a major city in India, for major ions, trace metals, bacterial population, and pa...