Changes in antibody binding and functionality after humanizing a murine scFv anti-IFN-α2: From in silico studies to experimental analysis.

The structural and dynamic changes introduced during antibody humanization continue to be a topic open to new contributions. For this reason, the study of structural and functional changes of a murine scFv (mu.scFv) anti-rhIFN-α2b after humanization was carried out.

An unusual cysteine V87 affects the antibody fragment conformations without interfering with the disulfide bond formation.

The Cys residues are almost perfectly conserved in all antibodies. They contribute significantly to the antibody fragment stability. The relevance of two natural contiguous Cys residues of an anti-recombinant human-follicle stimulation hormone (rhFSH) in a format of single-chain variable fragment (scFv) was studied.

First Steps in the Aggregation Process of Copolymers Based on Thymine Monomers: Characterization by Molecular Dynamics Simulations and Atomic Force Microscopy.

Atomistic molecular dynamic simulations were performed to study the structure of isolated VBT-VBA (vinylbenzylthymine-vinylbenzyltriethylammonium chloride) copolymer chains in water at different monomeric species ratios (1:1 and 1:4). The geometric parameters of the structure that the copolymers form in equilibrium together with the basic interactions that stabilize them were determined. Atomic force microscopy (AFM) measurements of dried diluted concentrations of the two copolymers onto highly oriented pyrolytic graphite (HOPG) substrates were carried out to study their aggregation arrangement.

Structural properties of CHAPS micelles, studied by molecular dynamics simulations.

Detergents are essential tools to study biological membranes, and they are frequently used to solubilize lipids and integral membrane proteins. Particularly the nondenaturing zwitterionic detergent usually named CHAPS was designed for membrane biochemistry and integrates the characteristics of the sulfobetaine-type detergents and bile salts. Despite the available experimental data little is known about the molecular structure of its micelles.

Redox regulation of UDP-glucose pyrophosphorylase from Entamoeba histolytica.

Amoebiasis is an intestinal infection caused by the human pathogen Entamoeba histolytica and representing the third leading cause of death by parasites in the world. Host-parasite interactions mainly involve anchored glycoconjugates localized in the surface of the parasitic cell. In protozoa, synthesis of structural oligo- and polysaccharides occurs via UDP-glucose, generated in a reaction catalyzed by UDP-glucose pyrophosphorylase.

Spin-labeled stearic acid behavior and perturbations on the structure of a gel-phase-lipid bilayer in water: 5-, 12- and 16-SASL.

We have studied the effect of the insertion of spin-labeled molecules n-doxyl-stearic acid (n-SASL, n = 5, 12, 16) on the structure and dynamics of a model lipid bilayer in gel-like phases using molecular dynamics simulations. We have studied the atomic density depth profiles and configurations of the labeled molecules in a host hydrated stearic acid bilayer system. We have found that the 5-SASL label positions its paramagnetic group at the water-lipid interface, and its polar head builds H bonds to neighboring lipids and to the solvent.

Effects of the inclusion of the spin label 10-doxyl-stearic acid on the structure and dynamics of model bilayers in water: stearic acid and stearic acid/cholesterol (50:20).

The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic simulations. The perturbing effects of the labeled molecule on the structure of the bilayers are analyzed. We have also studied the relationship between the structural and dynamic properties of the bilayer phase and those of the labeled molecule.

Magnetic properties of ferromagnetic quasi-1D copper-peptide compounds: exchange interactions and very low temperature phase transitions.

The magnetic properties of the Cu(II)-peptide compounds (L-tyrosyl-L-leucinato)Cu(II) and (L-tryptophyl-glycinato)Cu(II), to be identified as Cu(II)Tyr-Leu and Cu(II)Trp-Gly, respectively, have been investigated by specific heat (0.08 < T < 28 K), dc magnetization (2 < T < 80 K, with B(0) = mu(o)H < or = 9 T), and ac magnetic susceptibility (with B(0) = 0 for 0.03 < T < 3 K and B(0) up to 9 T for 2 < T < 80 K) measurements.