Effects of counter-ions and volume on the simulated dynamics of solvated proteins. Application to the activation domain of procarboxypeptidase B

Molecular dynamics (MD) simulations of the globular activation domain of porcine procarboxypeptidase B (ADBp) and its isolated alpha-helix 1 were performed in order to understand the effects of adding salts and using periodic boundary conditions (this being reflected in the box size) along the simulations. alpha-Helix 1 was chosen because it is the most charged element of the secondary structure within ADBp. Different types of MD simulations with the GROMOS package were performed, studying either the whole activation domain or the isolated alpha-helix 1 with different water box sizes and counter-ionic shells. The analyses of the trajectories show that simulations of solvated proteins are highly sensitive to the presence of counter-ions and less sensitive to the volume of the water box. The differences in protein potential energies, r.m.s. deviations and radius of gyration between the simulations with and without counter-ions demonstrate that during such studies secondary structures of proteins are more stable when their charges are carefully neutralized. This stresses the need for such a procedure when analysing significantly charged proteins. The results also showed that the enlargement of the water box helps in the stabilization of the system.     

Increased aggressive responding in male volunteers following the administration of gradually increasing doses of testosterone cypionate

Traumatic vertebral artery injuries are relatively rare. Until recently, insufficient neurodiagnostic technology and a lack of normative data for the population of USAF aviators prevented recommending flying waivers following such vascular injuries. We report the case of an aviator who experienced a traumatic right vertebral artery occlusion with distal embolization. Timely access to a state-of-the-art neurodiagnostic evaluation, which included time-of-flight magnetic resonance angiography (MRA), and standard contrast angiography, provided anatomic imaging at the time of injury and during the recuperative period. Sophisticated neurologic testing protocols at the Armstrong Laboratory's Aeromedical Clinical Sciences Division, Brooks Air Force Base, TX, assessed in-depth this individual's functional status. Consult Service evaluators then compared his performance data with current data in the Head Injury Study in Aviators (HISA) data base. MRA, in comparison with standard contrast angiography, demonstrated anatomic stability of his vascular and neurologic lesions. He demonstrated a functional capacity consistent with normal neurologic functioning in aviators which permitted recommending an occupational (flying) waiver. This case exemplified application of sophisticated ACS neurologic testing protocols to aeromedical evaluations and the use of MRA technology as a vascular screening tool during medical followup.     

Parametric studies on hermetic reciprocating compressors

An advanced numerical simulation model for the thermal and fluid dynamic optimization of hermetic reciprocating compressors has been developed. The quality of the numerical solution has been verified by means of a critical analysis of the different sources of errors, and validated through an extensive experimental comparison. This work is focused on presenting different parametric studies of hermetic reciprocating compressors, based on the numerical simulation model developed. Results presented show the influence of different aspects (geometry, motor, valves, working conditions, etc.) on the basis of the meaningful non-dimensional parameters, which describe the compressor behaviour (volumetric and isentropic efficiency, coefficient of performance, etc.). The idea of this paper is to show the possibilities offered by the simulation model and its final objective, a better understanding of the thermal and fluid dynamic compressor behaviour to improve the design of these equipments.     

The complete amino acid sequence of a trypsin inhibitor from Bauhinia variegata var. candida seeds

Trypsin inhibitors of two varieties of Bauhinia variegata seeds have been isolated and characterized. Bauhinia variegata candida trypsin inhibitor (BvcTI) and B. variegata lilac trypsin inhibitor (BvlTI) are proteins with Mr of about 20,000 without free sulfhydryl groups. Amino acid analysis shows a high content of aspartic acid, glutamic acid, serine, and glycine, and a low content of histidine, tyrosine, methionine, and lysine in both inhibitors. Isoelectric focusing for both varieties detected three isoforms (pI 4.85, 5.00, and 5.15), which were resolved by HPLC procedure. The trypsin inhibitors show Ki values of 6.9 and 1.2 nM for BvcTI and BvlTI, respectively. The N-terminal sequences of the three trypsin inhibitor isoforms from both varieties of Bauhinia variegata and the complete amino acid sequence of B. variegata var. candida L. trypsin inhibitor isoform 3 (BvcTI-3) are presented. The sequences have been determined by automated Edman degradation of the reduced and carboxymethylated proteins of the peptides resulting from Staphylococcus aureus protease and trypsin digestion. BvcTI-3 is composed of 167 residues and has a calculated molecular mass of 18,529. Homology studies with other trypsin inhibitors show that BvcTI-3 belongs to the Kunitz family. The putative active site encompasses Arg (63)-Ile (64).     

PMD and PDL monitoring of traffic-carrying transatlantic fibre-optic system

For the first time the direct monitoring of polarisation mode dispersion (PMD) and polarisation-dependent loss (PDL) in a traffic-carrying transatlantic fibre-optic system without the requirement of loopingback is reported. The impact of transmitter polarisation scrambling in the measured results is analysed and verified by the measured results.     

Bioethanol production from wheat straw by the thermotolerant yeast Kluyveromyces marxianus CECT 10875 in a simultaneous saccharification and fermentation fed-batch process

Solid content in the simultaneous saccharification and fermentation (SSF) broth should be as high as possible in order to reach higher ethanol concentration. In this work, several feeding strategies for ethanol production from steam-exploded wheat straw by Kluyveromyces marxianus CECT 10875 have been studied with the aim of obtaining higher ethanol concentrations. Previous fermentability tests as well as SSF processes showed the difficulty of using the slurry for ethanol production under the studied conditions. Notwithstanding, fed-batch SSF processes with water-insoluble solids (WIS) fraction resulted in better configuration, reaching the highest ethanol concentration (36.2 g/L) with an initial WIS content of 10% (w/v) and 4% (w/v) of substrate addition at 12 h, which meant 20% more ethanol when compared with batch SSF.     

Polymorphism of syndiotactic poly(p-fluoro-styrene)

Syndiotactic poly(p-fluoro-styrene) (s-PPFS) has been prepared with a polymerization procedure which allows reaching high average molecular masses and satisfactory yields. The polymorphic behavior of the polymer has been mainly studied by X-ray diffraction, calorimetric and infrared analyses. The main crystalline phase of s-PPFS, obtained by melt processing or cold-crystallization, exhibits trans-planar chains, is orthorhombic (a = 9.5 Å, b = 28.7 Å, c = 5.1 Å) and melts at nearly 320 °C. The X-ray analysis shows a strict analogy of this orthorhombic phase with the β phase of s-PS, also as for the occurrence of two limit ordered (β″) and disordered (β′) modifications, which differ for the intensity of reflections characterized by h + k = 2n + 1. A metastable crystalline phase, also exhibiting trans-planar chains, has been observed for as-polymerized samples as well as for amorphous samples crystallized by sorption of toluene or 1,4-difluoro-benzene. Mainly on the basis of solvent sorption and desorption experiments, it is suggested that this metastable phase is a co-crystalline phase with the low-molecular-mass guest molecules.     

Stability Is Not Everything: The Case of the Cyclisation of a Thrombin-Binding Aptamer

With the aim of developing a new approach to obtain improved aptamers, a cyclic thrombin-binding aptamer (TBA) analogue (cycTBA) has been prepared by exploiting a copper(I)-assisted azide–alkyne cycloaddition. The markedly increased serum resistance and exceptional thermal stability of the G-quadruplex versus TBA were associated with halved thrombin inhibition, which suggested that some flexibility in the TBA structure was necessary for protein recognition.     

Prevalence of the Cys282Tyr and His63Asp HFE gene mutations in Spanish patients with hereditary hemochromatosis and in controls

The article outlines a nine-step process adopted at The University of Texas MD Anderson Cancer Center for handling patient requests for medically inappropriate interventions. The main step in the process is review by an Institutional Review Committee composed of the physician-in-chief, ethics committee members, and medical experts. The decision of the Review Committee is binding. The experience with this "futility" policy is discussed including a follow-up pilot project conducted by the Department of Gynaecologic Oncology that introduces a standardized advance care planning medical record progress note in which patient preferences about cardiopulmonary resuscitation, mechanical ventilation, and location of death are documented. The note is to be used at the beginning of non-curative therapy and is intended to help to avoid future requests for futile interventions.     

Parameter identification of two dimensional digital filters using electro-magnetism optimization

Multimedia Tools and Applications - The design of Two-Dimensional Infinite Input Response Filters (2D IIR) is an important task in the field of signal processing. These filters are widely used in...