Search results for "MOLECULE"

Solvating, manipulating, damaging, and repairing DNA in a computer

2006

This work highlights four different topics in modeling of DNA: (i) the importance of water and ions together with the structure and function of DNA; the hydration structure around the ions appears to be the determining factor in the ion coordination to DNA, as demonstrated in the results of our MD simulations; (ii) how MD simulations can be used to simulate single molecule manipulation experiments as a complement to reveal the structural dynamics of the studied biomolecules; (iii) how damaged DNA can be studied in computer simulations; and (iv) how repair of damaged DNA can be studied theoretically. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

Biophysical approaches for the study of metal-protein interactions

2019

Protein-protein interactions play important roles for a variety of cell functions, often involving metal ions; in fact, metal-ion binding mediates and regulates the activity of a wide range of biomolecules. Enlightening all of the specific features of metal-protein and metal-mediated protein-protein interactions can be a very challenging task; a detailed knowledge of the thermodynamic and spectroscopic parameters and the structural changes of the protein is normally required. For this purpose, many experimental techniques are employed, embracing all fields of Analytical and Bioinorganic Chemistry. In addition, the use of peptide models, reproducing the primary sequence of the metal-binding …

Geometric and electronic structure of dithiapyranylidine: evolution upon oxidation

1993

Abstract We present a theoretical investigation of the modifications that successive oxidation induces on the geometric and electronic structures of the π-electron donor dithiapyranylidene. The lengthening of the double bonds and the shortening of the single bonds calculated as the molecular charge increases indicate a gain of aromaticity with oxidation. Both the geometricand the electronic structure of dithiapyranylidene show a clear evolution towards those of biphenyl as oxidation takes place.

Studies on metal-drug complexes. Crystal structure and characterization of μ-sulfato bromazepam copper(II) complex

1987

Abstract The compound Cu(Bromazepam) SO 4 having been synthesized, its crystal structure shows distorted octahedral environment for the Copper(II) ion. Because of the long Cu-O(4) length (2.90 A), we can consider that there is a semicoordinative interaction with the sulfate group acting as tridentate bridging ligand. The structure is a polymeric chain where dimeric units are linked by the oxygen (C-O(5)) atom of the Bromazepam carbonyl group. The drug consequently acts as a tridentate ligand in this compound. The magnetic results show a very weak antiferromagnetic interaction.

Molecular Self-Assembly of Enantiopure Heptahelicene-2-Carboxylic Acid on Calcite (1014)

2012

Chirality can have a decisive influence on the molecular structure formation upon self-assembly on surfaces. In this paper, we study the structures formed by enantiopure (M)-heptahelicene-2-carboxylic acid ((M)-[7]HCA) on the calcite (10 (1) over bar4) cleavage plane under ultrahigh vacuum conditions. Previous noncontact atomic force microscopy studies have revealed that the racemic mixture of (M)-[7]HCA and (P)-[7]FICA (1:1) self-assembles into well-defined molecular double rows that are oriented along the calcite [01 (1) over bar0] direction. Here, we investigate the enantiopure (M)[7]HCA compound, resulting in distinctly different molecular structures upon deposition onto calcite (10 (1)…

Cell adhesion molecule in the hexactinellid Aphrocallistes vastus

1984

Abstract The Hexactinellida sponge Aphrocallistes vastus contains a soluble aggregation factor (AF) whose purification has been described in this communication. It is characterized by a S° 20.w value of 37 and a buoyant density of 1.45 g/cm 3 . The AF is a glycoporteinaceous particle composed of three major protein species; no core structure could be visualized. In the presence of Ca 2+ , the AF causes secondary aggregation of single cells. The aggregation process is temperature, pH, and ionic strength independent within a broad range. Evidence is presented indicating that two (or more) AF molecules are required for the establishment of a stable cell: cell interaction. In contrast to the AF…

1983

Poly(ethylene glycol)s grated onto suitably functionalized, crosslinked polystyrenes were introduced as a new class of multidetachably immobilized hydrophilic macromolecular supports for the synthesis of peptides. This new polymeric carrier system facilitates both the homogeneous solvation of the reaction site and the insolubilization of the substrate, which are prerequisites for an efficient multistep synthesis using polymeric supports. In these support systems, a strongly solvated hydrophilic linear chain molecule, poly(ethylene glycol) (PEG)1 , is attached to an insoluble, crosslinked polystyrene through suitable anchoring linkages. At the free chain end of this supported PEG, amino acid…

Antidiabetic Behavior of Biguanides

1983

The existence of active electron pairs on some nitrogen atoms in phenformin hydrochloride is inferred from the presence of a hydrogen catalytic polarographic wave. This finding emphasizes the ability of biguanides to form hydrogen bridges with other molecular species such as amino acids and proteins, as well as to form coordination complexes with zinc and other metallic cations by means of these electron pairs. The antidiabetic action of phenformin and other related biguanides can be explained in terms of competition between these molecules and insulin to coordinate cationic oligoelements together with their ability to form hydrogen bonds between the biguanide moiety and insulin itself.

ChemInform Abstract: Imprinted Polymers with Memory for Small Molecules, Proteins, or Crystals

2010

Micro-Raman spectroscopic characterization of a CR-39 detector.

2013

Characterization by micro-Raman spectroscopy of polymeric materials used as nuclear track detectors reveals physico-chemical and morphological information on the material's molecular structure. In this work, the nuclear track detector poly(allyl diglycol carbonate), or Columbia Resin .39 (CR-39), was characterized according to the fluence of alpha particles produced by a 226Ra source and chemical etching time. Therefore, damage of the CR-39 chemical structure due to the alpha-particle interaction with the detector was analyzed at the molecular level. It was observed that the ionization and molecular excitation of the CR-39 after the irradiation process entail cleavage of chemical bonds and…