Search results for "Macromolecule"

Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation

2000

Using a coarse-grained model of a semiflexible macromolecule, the equilibrium shapes of the chain have been studied varying both the temperature and the chain stiffness. We have applied Monte Carlo techniques using the bond fluctuation model for a chain length of N = 80 effective monomers, and two different types of interactions: a potential depending on the angle between successive bonds along the chain to control the chain stiffness, and an attractive interaction between non-bonded effective monomers to model variable solvent quality. In a diagram of states where chain stiffness and inverse temperature and used as variables, we find regions where the chain exists as coil, as spherical glo…

New set of 2D/3D thermodynamic indices for proteins. A formalism based on "Molten Globule" theory

2010

Abstract We define eight new macromolecular indices, and several related descriptors for proteins. The coarse grained methodology used for its deduction ensures its fast execution and becomes a powerful potential tool to explore large databases of protein structures. The indices are intended for stability studies, predicting Φ -values, predicting folding rate constants, protein QSAR/QSPR as well as protein alignment studies. Also, these indices could be used as scoring function in protein-protein docking or 3D protein structure prediction algorithms and any others applications which need a numerical code for proteins and/or residues from 2D or 3D format.

Hydrodynamic chromatography of macromolecules on small spherical non-porous silica particles

1990

Abstract Non-porous silica spheres with sizes in the range 1.4–2.7 μm were applied as packings for the hydrodynamic chromatography (HDC) of macromolecules. Highly efficient columns, with a reduced plate height below 2, were packed with these small particles. Up to molecular weights of 10 6 the elution behaviour of polystyrenes agreed very well with existing theoretical models. However, for larger polystyrenes the flow-rate exerted an influence on the relative peak positions. The applicability of HDC to rapid separations of soluble macromolecules and inorganic colloids was demonstrated.

Chain-extending of Hydroxytelechelic Polybutadiene: Synthesis and Characterization

2010

Extension of hydroxytelechelic polybutadiene oligomers ( 3200 g/mol) is performed in mild conditions, in order to avoid backbone modifications, using succinic anhydride or methylenedicyclohexyl diisocyanate. The two routes present significative extension of the initial oligomers. Extension through the anhydride route, in the presence of DCC and DMAP, leads to new hydroxytelechelic oligomers ( 8000 g/mol). Extension through the diisocyanate route, catalyzed by DBTL at 65°C leads to hydroxytelechelic oligomers of higher average molecular weight ( 20000 g/mol). New materials are characterized by FTIR/1H-NMR and changes in their Tg according to , are discussed. The influence of reaction time on…

NOVEL PROCESSES FOR THE MODIFICATION AND THE STERILIZATION OF MACROMOLECULAR MATRICES

Protein and solvent dynamics of the water-soluble chlorophyll-binding protein (WSCP)

2015

This study presents quasielastic neutron scattering data of the water-soluble chlorophyll-binding protein (WSCP) and the corresponding buffer solution at room temperature. The contributions of protein and buffer solution to the overall scattering are carefully separated. Otherwise, the fast water dynamics dominating the buffer contribution is likely to mask the slow protein dynamics. In the case of WSCP, the protein scattering can be described by two contributions: i) internal protein dynamics represented by a diffusion in a sphere with an average radius of 2.7 u A and ii) global (Brownian) diffusion of the WSCP macromolecule with an upper limit for the translational diffusion coefficient o…

Acidic Monosaccharides become Incorporated into Calcite Single Crystals*.

2020

Streptococcus suis is an encapsulated bacterium and one of the most important swine pathogens and a zoonotic agent for which no effective vaccine exists. Bacterial capsular polysaccharides (CPSs) are poorly immunogenic, but anti-CPS antibodies are essential to the host defense against encapsulated bacteria. In addition to the previously known serotypes 2 and 14, that are non-immunogenic, we have recently purified and described the CPS structures for serotypes 1, 1/2, 3, 7, 8, and 9. Here, we aimed to elucidate how these new structurally diverse CPSs interact with the immune system to generate anti-CPS antibody responses. CPS-stimulated dendritic cells produced significant levels of C–C moti…

Fullerene-containing Polymers

2012

In the present chapter, the different C60-based polymers have been classified according to structural parameters and the different synthetic strategies to prepare them have been highlighted. Two new families have been added, namely fullerene–nanotubes hybrid and DNA–fullerene hybrid, due to the nondiscrete nature of the corresponding members. Finally, fullerene-containing polymers’ most promising applications have been discussed, mainly focusing on nonlinear optics, DNA-cleaving and photovoltaic properties.

Nucleation phenomena in polymeric systems

1995

Materials formed from long flexible macromolecules differ from their small-molecule analogs, because corresponding collective length scales are distinctly larger and many dynamical phenomena are very much slower; in addition, the variation of chain length N yields a control parameter that leaves intermolecular forces invariant, but allows a stringent test of theories. These concepts are exemplified in a discussion of nucleation barriers for symmetrical polymer (A, B)-mixtures (chain lengths NA = NB = N) near the critical temperature Tc, and for symmetrical block copolymers near the (fluctuation-induced) first order transition between the disordered melt and the lamellar mesophase. While in …

Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.

2017

Oxidation of nucleic acids is ubiquitous in living beings under metabolic impairments and/or exposed to external agents such as radiation, pollutants, or drugs, playing a central role in the development of many diseases mediated by DNA/RNA degeneration. Great efforts have been devoted to unveil the molecular mechanisms behind the OH radical additions to the double bonds of nucleobases; however, the specific role of the biological environment remains relatively unexplored. The present contribution tackles the study of the OH radical addition to uracil from the gas phase to a full RNA macromolecule by means of quantum-chemistry methods combined with molecular dynamics simulations. It is shown…