Comparison of two force fields in MD-simulations of α-helical structures in keratins

Molecular dynamic (MD) simulations based on two different force fields, CVFF and CFF91, were carried out in order to check their feasibility for the structural investigation of the wool intermediate filament (IF) monomeric unit. Selecting an ideal α-helix as start conformation, all MD-simulations with CVFF in vaccum show the α-helix to be unstable. Independently of the amino acid sequence of the α-helix, a new helical structure with a larger diameter arises during the MD-simulation, due to a shift of the intrahelical hydrogen bonds. However in simulations with surrounding water the α-helix remains stable throughout the simulations with the CVFF force field. In contrast to this, MD-simulations in vaccume based on the CFF91 force field are able to determine different stabilities for the α-helical start conformation of various IF-segments, that agree well with secondary structure predictions. The simulation results obtained with CFF91 in vacuum can like wise be verified using an explicit water environment. We found that higher partial charges attributed to the atoms of the amide groups that form the intrahelical hydrogen bonds are the reason for the superiority of the CFF91 force field.     

Über das Eulersche Summierungsverfahren

Ohne Zusammenfassung     

Serial MR imaging of intracranial metastases after radiosurgery

Purpose: To evaluate the spatiotemporal evolution of radiosurgical induced changes both in metastases and in normal brain tissue adjacent to the lesions by serial magnetic resonance (MR) imaging. Methods and Materials: Thirty-five intracranial metastases of different primaries were treated in 25 patients by single high-dose radiosurgery. MR images acquired before radiosurgery were available in all patients. Sixty-three follow-up MR studies were performed in these patients including T₂- and contrast-enhanced T₁-weighted MR images. The average follow-up time was 9 ± 5 months (mean ± standard deviation [SD]). Based on contrast-enhanced T₁-weighted MR images, tumor response was radiologically classified in the following four groups: stable disease was assumed if the average tumor diameter after treatment did not show a tumor shrinkage of more than 50% and an increase of more than 25%, partial remission as a shrinkage of tumor size of more than 50%, a disappearance of contrast-enhancing tumor as a complete remission, and an increase of tumor diameter of more than 25% as tumor progress. Moreover, we analysed signal changes on T₂-weighted images in brain parenchyma adjacent to the enhancing metastases. Results: The overall mean survival time was 10.5 ± 7 months, with a 1-year actuarial survival rate of 40%. Stable disease, partial or complete remission of the metastatic tumor was observed in 22 patients (88%). Central or homogeneous loss of contrast enhancement appeared to be a good prognostic sign for stable disease or partial remission. This association was statistically significant (p < 0.05). Three patients (12%) suffered from tumor progression. In eight patients (32%) with stable disease or partial remission, signal changes on T₂-weighted images were observed in tissue adjacent to the contrast enhancing lesions. A progression of the high signal on T₂-weighted images was seen in seven of the eight patients between 3 and 6 months after therapy, followed by a signal regression 6–18 months after irradiation. Conclusion: MR imaging is a sensitive imaging tool to evaluate tumor response as well as the presence or absence of adjacent parenchymal changes following radiosurgery. Loss of homogeneous or central contrast enhancement on Gd-enhanced MR images appeared to be a good prognostic sign for tumor response. Tumor shrinkage seems not to be dependent on time. In addition, most cases of radiation induced changes in normal brain parenchyma observed on T₂-weighted images seem to be self limited.     

TransientK-shell hyperfine fields and deduced polarizations for single-electron C and O ions in different ferromagnets

Effective transient magnetic fields have been measured for single-electron carbon and oxygen ions traversing ferromagnetic Ni and Gd hosts, respectively. The deduced values ofK-shell polarization are well explained considering spin exchange scattering as a dominant mode of polarization.     

Nanoparticle-based immunosensors and immunoassays for aflatoxins

Aflatoxins are naturally existing mycotoxins produced mainly by Aspergillus flavus and Aspergillus parasiticus, present in a wide range of food and feed products. Because of their extremely high toxicity and carcinogenicity, strict control of maximum residue levels of aflatoxins in foodstuff is set by many countries. In daily routine, different chromatographic methods are used almost exclusively. As supplement, in several companies enzyme immunoassay-based sample testing as primary screening is performed. Recently, nanomaterials such as noble metal nanoparticles, magnetic particles, carbon nanomaterials, quantum dots, and silica nanomaterials are increasingly utilized for aflatoxin determination to improve the sensitivity and simplify the detection. They are employed either as supports for the immobilization of biomolecules or as electroactive or optical labels for signal transduction and amplification. Several nanoparticle-based electrochemical, piezoelectric, optical, and immunodipstick assays for aflatoxins have been developed. In this review, we summarize these recent advances and illustrate novel concepts and promising applications in the field of food safety.     

Novel aflatoxin derivatives and protein conjugates

Aflatoxins, a group of structurally related mycotoxins, are well known for their toxic and carcinogenic effects in humans and animals. Aflatoxin derivatives and protein conjugates are needed for diverse analytical applications. This work describes a reliable and fast synthesis of novel aflatoxin derivatives, purification by preparative HPLC and characterisation by ESI-MS and one- and two-dimensional NMR. Novel aflatoxin bovine serum albumin conjugates were prepared and characterised by UV absorption and MALDI-MS. These aflatoxin protein conjugates are potentially interesting as immunogens for the generation of aflatoxin selective antibodies with novel specificities.     

Measurements of lifetime andg-factor of the 32S(4 1 + ) state at 4.459 MeV

Precessions of the very short-lived 2 ₁ ⁺ - and 4 ₁ ⁺ -states in³²S have been measured using the transient field technique. The deducedg-factor of the 4 ₁ ⁺ -state g=+0.40(15) agrees with the known value of the 2 ₁ ⁺ -state and with theoretical predictions. In addition, the lifetimes of both states were redetermined and are consistent with previous results.     

Development of an Enzyme Immunoassay for the Determination of the Herbicide Metsulfuron-Methyl Based on Chicken Egg Yolk Antibodies

Abstract

The development of an indirect competitive enzyme immunoassay for the sulfonylurea herbicide metsulfuron-methyl (MSM) is described. In contrast to traditional antibody generation in mammals, this extremely sensitive method is based on chicken egg yolk antibodies (IgY). They were raised in laying hens using an MSM-derivative-BSA hapten as immunogen. With a 1:10000 dilution of the antibody solution and a coating antigen (MSM-derivative-KLH) concentration of 10 μg L^?1 the IC₅₀ value achieved for the target analyte was 0.4 μg L^?1. The least detectable dose was established at 13 ng L^?1. Cross-reactivity was tested with 5 structurally related compounds, where only sulfometuron showed a significant binding. The ELISA was tested with spiked tap and surface water samples. This paper, for the first time, demonstrates the production of high-affinity IgY antibodies for a herbicide compound.