Larger Fragment Sizes Research Articles

Two-Stage Structure-Focused Contrastive Learning for Automatic Identification and Localization of Complex Pelvic Fractures.

Pelvic fracture is a severe trauma with a high rate of morbidity and mortality. Accurate and automatic diagnosis and surgical planning of pelvic fracture require effective identification and localization of the fracture zones. This is a challenging task due to the complexity of pelvic fractures, which often exhibit multiple fragments and sites, large fragment size differences, and irregular morphology. We have developed a novel two-stage method for the automatic identification and localization of complex pelvic fractures. Our method is unique in that it allows to combine the symmetry properties of the pelvic anatomy and capture the symmetric feature differences caused by the fracture on both the left and right sides, thereby overcoming the limitations of existing methods which consider only image or geometric features. It implements supervised contrastive learning with a novel Siamese deep neural network, which consists of two weight-shared branches with a structural attention mechanism, to minimize the confusion of local complex structures of the pelvic bones with the fracture zones. A structure-focused attention (SFA) module is designed to capture the spatial structural features and enhances the recognition ability of fracture zones. Comprehensive experiments on 103 clinical CT scans from the publicly available dataset CTPelvic1K show that our method achieves a mean accuracy and sensitivity of 0.92 and 0.93, which are superior to those reported with three SOTA contrastive learning methods and five advanced classification networks, demonstrating the effectiveness of identifying and localizing various types of complex pelvic fractures from clinical CT images.

Suprapatellar pouch effusion is associated with an increased risk of neglected osteochondral fractures in primary acute traumatic patellar dislocation: a consecutive series of 113 children

BackgroundThe aim of this study was to investigate the risk factors of neglected osteochondral fractures in primary acute traumatic patellar dislocation in the pediatric population.MethodsA total of 113 patients with primary acute traumatic patellar dislocation for whom coincident osteochondral fractures could not be confirmed by X-ray examination at initial diagnosis between January 2010 and February 2022 were retrospectively analyzed. Medical history, physical examination, and radiographic images were recorded in detail. The greatest dimension of the suprapatellar pouch (SP) effusion on radiograph was measured. Computed tomography and magnetic resonance imaging were used to confirm the presence of neglected osteochondral fractures and measure the fragment size. Potential risk factors were calculated and correlated with reference to the neglected osteochondral fractures and fragment size using multivariate linear regression analysis.ResultsWeight, walking ability, effusion grade, and SP measurement had a significant correlation with neglected osteochondral fractures in primary acute traumatic patellar dislocation (p = 0.046; p < 0.001; p = 0.048; p < 0.001). The cutoff point was 53.5 kg for weight and 18.45 mm for SP measurement. In the neglected fractures group, SP measurement was statistically significant with larger fragment size (beta value = 0.457; p < 0.001), and the cutoff point was 26.2 mm.ConclusionsSP effusion is not only associated with an increased risk of neglected osteochondral fractures in primary acute traumatic patellar dislocation but also with larger fragment size. Knee radiograph, medical history, and physical examination can predict the need for further imaging examination and even surgery in primary acute traumatic patellar dislocation.

Atom Probe Study of 1-Octadecanethiol Self-Assembled Monolayers on Platinum (111) and (200) Surfaces.

Atom probe tomography measurements of self-assembled monolayers of 1-octadecanethiol on platinum tips were performed and their fragmentation behavior under the influence of different laser powers was investigated. The carbon backbone evaporates in the form of small hydrocarbon fragments consisting of one to four carbon atoms, while sulfur evaporates exclusively as single ions. The carbon molecules evaporate at very low fields of 5.9 V/nm, while S requires a considerably higher evaporation field of 23.4 V/nm. With increasing laser power, a weak, but noticeable trend toward larger fragment sizes is observed. No hydrocarbon fragments containing S are detected, indicating that a strong S–Pt bond has formed. The observed surface coverage of S fits well with literature values and is higher for (111)-oriented samples than for (200).

Correlating Local Structure and Sodium Storage in Hard Carbon Anodes: Insights from Pair Distribution Function Analysis and Solid-State NMR.

Hard carbons are the leading candidate anode materials for sodium-ion batteries. However, the sodium-insertion mechanisms remain under debate. Here, employing a novel analysis of operando and ex situ pair distribution function (PDF) analysis of total scattering data, supplemented by information on the local electronic structure provided by operando 23Na solid-state NMR, we identify the local atomic environments of sodium stored within hard carbon and provide a revised mechanism for sodium storage. The local structure of carbons is well-described by bilayers of curved graphene fragments, with fragment size increasing, and curvature decreasing with increasing pyrolysis temperature. A correlation is observed between the higher-voltage (slope) capacity and the defect concentration inferred from the size and curvature of the fragments. Meanwhile, a larger lower-voltage (plateau) capacity is observed in samples modeled by larger fragment sizes. Operando PDF data on two commercially relevant hard carbons reveal changes at higher-voltages consistent with sodium ions stored close to defective areas of the carbon, with electrons localized in the antibonding π*-orbitals of the carbon. Metallic sodium clusters approximately 13-15 Å in diameter are formed in both carbons at lower voltages, implying that, for these carbons, the lower-voltage capacity is determined by the number of regions suitable for sodium cluster formation, rather than by having microstructures that allow larger clusters to form. Our results reveal that local atomic structure has a definitive role in determining storage capacity, and therefore the effect of synthetic conditions on both the local atomic structure and the microstructure should be considered when engineering hard carbons.

Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the impurity solver. However, the practical performance of DMET is often hindered by the numerical stability and the computational time of the correlation potential fitting procedure, which is defined on a single-particle level. Of particular difficulty are cases in which the effective single-particle system is gapless or nearly gapless. To alleviate these issues, we develop a semidefinite programming (SDP) based approach that can significantly enhance the robustness of the correlation potential fitting procedure compared to the traditional least squares fitting approach. We also develop a local correlation potential fitting approach, which allows one to identify the correlation potential from each fragment independently in each self-consistent field iteration, avoiding any optimization at the global level. We prove that the self-consistent solutions of DMET using this local correlation potential fitting procedure are equivalent to those of the original DMET with global fitting. We find that our combined approach, called L-DMET, in which we solve local fitting problems via semidefinite programming, can significantly improve both the robustness and the efficiency of DMET calculations. We demonstrate the performance of L-DMET on the 2D Hubbard model and the hydrogen chain. We also demonstrate with theoretical and numerical evidence that the use of a large fragment size can be a fundamental source of numerical instability in the DMET procedure.

Investigation on Coal Fragmentation by High-Velocity Water Jet in Drilling: Size Distributions and Fractal Characteristics

Water jet drilling (WJD) technology is a highly efficient method to extract coalbed methane from reservoirs with low permeability. It is crucial to efficiently remove the coal fragments while drilling. In this study, to disclose coal fragmentation features and size distributions under water jet impact in drilling, the image processing method was utilized to obtain the geometric dimensions of coal fragments. The size distributions, morphologies and fractal characteristics of coal fragmentation were studied based on generalized extreme value distribution and fractal theory. The effects of the jet impact velocity and coal strength on the fragmentation features were analyzed. The results show that fine particles dominate the coal fragments in WJD for coal seams with various strengths. In experiments conducted at the Fengchun coal mine, owing to the higher coal strength of the M7 coal seam, the fragmentation degree of coal subjected to water jets during WJD is lower in the M7 coal steam than in the M8 coal seam, which results in a large dominant fragment size and small fractal dimension under the same impact energy. It was found that the higher the jet impact velocity is, the higher the quantity of fragments generated from WJD and the smaller the particle size. The NUM-based cumulative probability distribution curves of coal fragments are more intensive in the range of relatively small particle sizes and then become sparser with the increase in particle size. When the impact velocity increases, (i) the size distribution curves move toward smaller particle sizes, and the dominant fragment size decreases; (ii) the shape (major axis/minor axis) of coal fragments move toward the upper left, and the curve shape for a high impact velocity attains unity more quickly; and (iii) the fractal dimension value increases linearly. In addition, the fractal dimensions are obviously affected by the dominant fragment size; they increase with the decrease in the dominant fragment size. This study can provide a basis for further research on coal fragment transportation in WJD and parameter selection for discharging coal fragments during drilling for CBM development.

Impact of one-step luminescent cyanoacrylate treatment on subsequent DNA analysis

Fingermarks can be exploited for both their ridge detail and touch DNA. One-step luminescent cyanoacrylate (CA) fuming techniques used for fingermark enhancement, such as PolyCyano UV (Foster+Freeman Ltd) and Lumicyano™ (Crime Science Technology), claim to be compatible with DNA analysis as they reduce the need for post‐staining to increase contrast of the developed fingermark. The aim of this study was to determine the impact that these one-step luminescent cyanoacrylates have on DNA analysis and how they compare to conventional CA techniques. Four donors each deposited five sets of natural fingermarks, to which a known amount of washed saliva cells was dispensed onto half of each set of fingermarks. Each set was treated with either a conventional CA technique or a one‐step luminescent CA technique prior to collection and processing of DNA, with one set left as a non-fumed control. It was found that DNA was still recoverable and detectable following each of the treatments. Lumicyano™ had a similar impact on DNA profiles as conventional CA fuming and with post‐stain, however, the degradation effect of PolyCyano UV on DNA was greater than the conventional treatments. For quantities of DNA such as that from touch DNA, the use of PolyCyano UV to enhance fingermarks may impact subsequent DNA analysis by causing allele drop out at larger fragment sizes.

Dynamic Failure and Fragmentation of a Hot-Pressed Boron Carbide

This study investigates the failure and fragmentation of a hot-pressed boron carbide during high rate impact experiments. Four impact experiments are performed using a composite-backed target configuration at similar velocities, where two of the impact experiments resulted in complete target penetration and two resulted in partial penetration. This paper seeks to evaluate and understand the dynamic behavior of the ceramic that led to either the complete or partial penetration cases, focusing on: (1) surface and internal failure features of fragments using optical, scanning electron, and transmission electron microscopy, and (2) fragment size analysis using state-of-the-art particle-sizing technology that informs about the consequences of failure. Detailed characterization of the mechanical properties and the microstructure is also performed. Results indicate that transgranular fracture was the primary mode of failure in this boron carbide material, and no stress-induced amorphization features were observed. Analysis of the fragment sizes for the partial and completely penetrated experiments revealed a possible correlation between larger fragment sizes and impact performance. The results will add insight into designing improved advanced ceramics for impact protection applications.

Fragment growth performance of the invasive submerged macrophyte Myriophyllum spicatum under conditions of different water depths and sediment types

In wetlands, many invasive plants, especially submerged macrophytes, are propagated by vegetative fragments. Fragment colonization and growth, the first step of plant invasion, strongly depend on the species and environment. In this study, the influences of water depth and sediment type on fragment growth performance of Myriophyllum spicatum were evaluated in an outdoor experiment. The experiment consisted of two sediment types (mud and sand) and three water depths (20, 40, and 60 cm), with two fragment sizes (6 and 12 cm), in a factorial design. The relative growth rate (RGR), relative elongation rate (RER), shoot diameter, branching number, and total N and total P contents of plants derived from fragments of two different sizes were investigated. We hypothesized that the larger fragment size, lower water depth, and higher sediment nutrient would aid the growth of M.spicatum fragments. The RGR of M. spicatum was considerably higher for plants growing in mud than in sand. However, water depth and fragment size did not significantly influence RGR. The RER was considerably higher in plants growing in mud than in sand, and it was significantly lower when larger fragments were used. The influence of water depth on RER was found to depend on sediment type. Branching number was only affected by sediment type, and it was higher in the mud treatment than in the sand treatment. Shoot diameter was significantly larger in plants derived from the larger fragment size and grown in mud. Total N content was significantly lower in the higher water depth and was markedly higher in plants grown in mud compared to sand; total P content only decreased in the higher water depth. The results indicate that fragment size, water depth, and sediment type affect the growth performance of M. spicatum in different ways, providing insights into the invasiveness of M. spicatum under various environmental conditions.

Conservative and Operative Treatment in Extension Teardrop Fractures of the Axis

A retrospective case series describing teardrop fracture of the axis. The purpose of the study was to clarify the clinical features, the mechanism of injury, and the potential instability of extension teardrop fractures of the axis, so as to emphasize the importance of recognizing this injury as a separate entity. Teardrop fractures of the axis are rare spinal fractures, comprising only a small percentage of all injuries of the cervical spine. The stability of this fracture pattern has been a matter of debate leading to controversy regarding treatment strategies and the need for stabilization. We retrospectively reviewed data collected from 16 patients to document the mechanism of injury, neurological deficit, treatment and clinical outcome, and imaging findings. Extension teardrop fractures accounted for approximately 8.9% of the upper cervical spinal injuries and 12.7% of axis fractures at the authors' institution over the same period. Six patients (4 males and 2 females) underwent surgery (4 by an anterior approach, 2 by a posterior approach). Ten cases underwent Halo-vest immobilization for a period between 6 and 12 weeks. At final follow-up, 14 cases achieved excellent results, whereas 2 patients complained of mild residual neck pain. Maximum cranial-caudal dimensions of the fragments were between 5 and 24 mm (average, 12.9 mm), and the transverse dimensions were between 5 and 22 mm (average, 11.1 mm). Fragment displacement ranged from 1 to 9 mm (average, 3.5 mm), whereas fragment rotation ranged from 10 to 52 degrees (average, 24.4 degrees) in the sagittal plane. Most patients with an extension teardrop fracture of the axis can be treated conservatively. On the basis of this case series, the authors suggest that large fragment size, displacement or angulation, intervertebral disk injury, neurologic deficit, or signs of instability are reasonable indications for surgical treatment.

Roller compaction: Effect of morphology and amorphous content of lactose powder on product quality

The effect of morphology and amorphous content, of three types of lactose, on the properties of ribbon produced using roller compaction was investigated. The three types of lactose powders were; anhydrous SuperTab21AN, α-lactose monohydrate 200M, and spray dried lactose SuperTab11SD. The morphology of the primary particles was identified using scanning electron microscopy (SEM) and the powder amorphous content was quantified using NIR technique. SEM images showed that 21AN and SD are agglomerated type of lactose whereas the 200M is a non-agglomerated type. During ribbon production, an online thermal imaging technique was used to monitor the surface temperature of the ribbon. It was found that the morphology and the amorphous content of lactose powders have significant effects on the roller compaction behaviour and on ribbon properties. The agglomerated types of lactose produced ribbon with higher surface temperature and tensile strength, larger fragment size, lower porosity and lesser fines percentages than the non-agglomerated type of lactose. The lactose powder with the highest amorphous content showed to result in a better binding ability between the primary particles. This type of lactose produced ribbons with the highest temperature and tensile strength, and the lowest porosity and amount of fines in the product. It also produced ribbon with more smooth surfaces in comparison to the other two types of lactose. It was noticed that there is a relationship between the surface temperature of the ribbon during production and the tensile strength of the ribbon; the higher the temperature of the ribbon during production the higher the tensile strength of the ribbon.

Influence of fragment size and postoperative joint congruency on long-term outcome of posterior malleolar fractures.

One of the factors contributing to long-term outcome of posterior malleolar fractures is the development of osteoarthritis. Based on biomechanical, cadaveric, and small population studies, fixation of posterior malleolar fracture fragments (PMFFs) is usually performed when fragment size exceeds 25-33%. However, the influence of fragment size on long-term clinical and radiological outcome size remains unclear. A retrospective cohort study of 131 patients treated for an isolated ankle fracture with involvement of the posterior malleolus was performed. Mean follow-up was 6.9 (range, 2.5-15.9) years. Patients were divided into groups depending on size of the fragment, small (<5%, n = 20), medium (5-25%, n = 86), or large (>25%, n = 25), and presence of step-off after operative treatment. We have compared functional outcome measures (AOFAS, AAOS), pain (VAS), and dorsiflexion restriction compared to the contralateral ankle and the incidence of osteoarthritis on X-ray. There were no nonunions, 56% of patients had no radiographic osteoarthritis, VAS was 10 of 100, and median clinical score was 90 of 100. More osteoarthritis occurred in ankle fractures with medium and large PMFFs compared to small fragments (small 16%, medium 48%, large 54%; P = .006). Also when comparing small with medium-sized fragments (P = .02), larger fragment size did not lead to a significantly decreased function (median AOFAS 95 vs 88, P = .16). If the PMFF size was >5%, osteoarthritis occurred more frequently when there was a postoperative step-off ≥1 mm in the tibiotalar joint surface (41% vs 61%, P = .02) (whether the posterior fragment had been fixed or not). In this group, fixing the PMFF did not influence development of osteoarthritis. However, in 42% of the cases with fixation of the fragment a postoperative step-off remained (vs 45% in the group without fixation). Osteoarthritis is 1 component of long-term outcome of malleolar fractures, and the results of this study demonstrate that there was more radiographic osteoarthritis in patients with medium and large posterior fragments than in those with small fragments. Radiographic osteoarthritis also occurred more frequently when postoperative step-off was 1 mm or more, whether the posterior fragment was fixed or not. However, clinical scores were not different for these groups. Level IV, retrospective case series.

トカラ列島における中期更新世の酸性海底火山活動

To understand the submarine volcanism surrounding the Tokara Islands, a submarine topographic analysis and 67 dredge samplings were carried out. Prior to the submarine investigations, we reviewed comprehensively geological and geophysical data on this region and confirmed the complexity of both volcanic activity and tectonic setting of the Tokara Islands. In contrast to the homogeneous subaerial volcanic rocks comprising predominantly two-pyroxene andesite lava flows, the dredged samples vary from basaltic andesite to rhyolite in composition. Furthermore, we reveal that dacitic and rhyolitic pumices are abundant and broadly distributed throughout the submarine area. The recovered volcanic rocks were mainly subangular to angular cobble-boulder fragments of lava, scoria, and variably vesiculated pumice. Volcanic rocks with hornblende phenocrysts occur only north of the Tokara strike-slip fault, which is a major tectonic element of volcanism. The pumices can be classified into three categories based on the size and abundance of the phenocrysts: aphyric pumice, fine-grained porphyritic pumice, and coarse-grained porphyritic pumice. Occurrences, such as amount in a dredge, shape without extensive abrasion, large fragment size, and bulk rock chemical compositions of the major pumice fragments suggest that they are in situ, rather than originating as drifted pumice or air fall, exotic pyroclastic fragments derived from the four super-eruptions of Kyushu Island. Because dredged samples contained fresh volcanic glass in the groundmass, and are not covered by iron-manganese oxide crust, they appear to have originated from the Quaternary eruptions. Indeed volcanic islands have developed above the submarine erosional terraces (indicated as knick points at approximately 110 m in depth), which is assumed to have formed during the last glacial age. K-Ar age dating on the representative pumice samples resulted in ages of 0.60 ± 0.20 Ma and < 0.2 Ma, respectively. These newly obtained submarine data support that acidic volcanisms occurred around the submarine calderas during the Mid-Pleistocene age.

Hot droplet stability

Properties of heated droplets are studied on an example of the thermal explosion of noble gas atomic clusters, simulated by employing the classical molecular dynamics. Sharp change in the droplet stability at temperatures corresponding to the respective critical isentrope is shown on the basis of the analysis of the largest fragment size.

Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method

To improve the accuracy of the fragment molecular orbital method (FMO), we introduce a new fragmentation scheme based on using frozen orbitals to describe fractioned bonds. By applying this scheme to a set of polyalanine systems of up to 40 residues for the alpha-helix and beta-strand isomers, we established its accuracy, which is considerably improved compared to the original hybrid orbital projection method used for detaching bonds in FMO. For instance, at the two-body FMO expansion with the 6-311G* basis set, the error was typically reduced 2-4 times, and for 6-31G* the accuracy increase was even larger (10 times in terms of the maximum error). For the Trp-cage protein (PDB file 1L2Y) with many charged residues, a fairly large error was observed, which was shown to become small with a larger fragment size or at the three-body level. Consequently, we applied the new scheme to the adsorption of toluene and phenol on a faujasite zeolite, and we demonstrated that good accuracy can be achieved in reproducing ab initio results.

Initial decay of woody fragments in soil is influenced by size, vertical position, nitrogen availability and soil origin

Fast-growing bacteria and fungi are expected to cause the initial stage of decomposition of woody fragments in and on soils, i.e. the respiration of sugars, organic acids, pectin and easily accessible cellulose and hemi-cellulose. However, little is known about the factors regulating initial wood decomposition. We examined the effect of wood fragment size, vertical position, nitrogen addition and soil origin on initial wood decay and on the relative importance of fungi and bacteria therein. Two fractions of birch wood were used in microcosm experiments, namely wood blocks (dimensions: 3 × 0.5 × 0.5 cm) and sawdust (dimensions: 0.5–2 mm). The woody fragments were enclosed in nylon bags and placed on top of- or buried in an abandoned arable soil and in a heathland soil. After 15, 25 and 40 weeks of incubation, fungal biomass was quantified (as ergosterol and chitin content) and bacterial numbers were determined. The results indicated that initial wood decay was mostly caused by fungi; bacteria were only contributing in sawdust in/on abandoned arable soil. Larger fragment size, burial of fragments and nitrogen addition positively influenced fungal biomass and activity. Fungal biomass and decay activities were much lower in woody fragments incubated in/on heathland soil than in those incubated in/on abandoned arable soil, indicating that soil origin is also an important factor determining initial wood decay.

Separation performance of single‐stranded DNA electrophoresis in photopolymerized cross‐linked polyacrylamide gels

Considerable effort has been directed toward optimizing performance and maximizing throughput in ssDNA electrophoresis because it is a critical analytical step in a variety of genomic assays. Ultimately, it would be desirable to quantitatively determine the achievable level of separation resolution directly from measurements of fundamental physical properties associated with the gel matrix rather than by the trial and error process often employed. Unfortunately, this predictive capability is currently lacking, due in large part to the need for a more detailed understanding of the fundamental parameters governing separation performance (mobility, diffusion, and dispersion). We seek to address this issue by systematically characterizing electrophoretic mobility, diffusion, and dispersion behavior of ssDNA fragments in the 70-1,000 base range in a photopolymerized cross-linked polyacrylamide matrix using a slab gel DNA sequencer. Data are collected for gel concentrations of 6, 9, and 12%T at electric fields ranging from 15 to 40 V/cm, and resolution predictions are compared with corresponding experimentally measured values. The data exhibit a transition from behavior consistent with the Ogston model for small fragments to behavior in agreement with the biased reptation model at larger fragment sizes. Mobility data are also used to estimate the mean gel pore size and compare the predictions of several models.

A 14-kDa cathepsin L-derived carboxyl IGFBP-2 fragment is sequestered by cultured rat ileal crypt cells

IGF-II gut drives mucosal growth during gestation. IGF binding protein-2 (IGFBP-2) has a high affinity for IGF-II and tightly regulates IGF-II availability during fetal and early neonatal growth. We have previously demonstrated that glucocorticoids alter IGF homeostasis in the neonatal ileum, but the mechanism(s) by which this occurs is poorly understood. We hypothesized that dexamethasone alters proteolytic regulation of IGFBP-2 in ileal crypt cells. To test this, ileal crypt [ileal epithelial (IEC)-18] cells were cultured in serum-free media and used to study IGFBP-2 catabolism by immunochemistry, gene array analysis, and pharmacological perturbation with dexamethasone. In addition, isolated human IGFBP-2, IGF-II, and cathepsins B, D, and L were utilized for in vitro protease assays. We found IGFBP-2 to be highly abundant in IEC-18 culture, and sequestration of carboxyl IGFBP-2 antigen was seen within vesicular bodies of some cells. Dexamethasone significantly decreased the number of these cells and decreased IGFBP-2 in the media. On gene array analysis, cathepsin L's message abundance was significantly increased by dexamethasone, and, by in vitro assay, cathepsin L created a 14-kDa carboxyl fragment that corresponded to the sole antigen detected in IEC-18 cell lysates as well as a 16.5-kDa fragment found in the media. The sequestered fragment size was formed preferentially when IGF-II was present, whereas the larger fragment size was formed preferentially when IGF-II was absent. Cathepsins B and D did not produce these fragments in vitro and were not detected in IEC-18 media. We conclude that dexamethasone alters IGFBP-2 catabolism through its effects on cathepsin L.

Standard CYP2D6 genotyping procedures fail for the CYP2D6*5 and duplication alleles when hair roots are used as a source of DNA

Background: Hair roots provide a useful alternative to blood as a source of DNA for genotyping. Besides simple and non-invasive collections, the DNA extraction step is also easy to perform and is fast. The aim of our study is to determine if hair roots can be used to genotype all of the common CYP2D6 alleles for routine screening purposes. Method: The study complies with the Declaration of Helsinki. After obtaining informed consents, both blood and hair samples were collected from 92 patients for genotyping of the CYP2D6 gene. PCR was used to detect the following mutations: CYP2D6*1, *3, *4, *5, *9, *10, *17 and duplication gene. The results were compared where hair roots and blood were used as templates for DNA respectively. Results: When blood was used as a source of DNA for genotyping, all of the investigated CYP2D6 alleles were successfully amplified. However, with hair roots, the genes with the larger fragment sizes: CYP2D6*5 and the duplication gene could not be amplified and the bands of other alleles investigated were faint when visualized under UV light. Conclusions: DNA extraction from hair roots and leucocytes yielded similar results but the DNA extracted from hair roots did not allow successful amplification of the longer genes such as the CYP2D6*5 and the duplication gene.

Prediction of glass transition temperature of freeze-dried formulations by molecular dynamics simulation.

To examine whether the glass transition temperature (Tg) of freeze-dried formulations containing polymer excipients can be accurately predicted by molecular dynamics simulation using software currently available on the market. Molecular dynamics simulations were carried out for isomaltodecaose, a fragment of dextran, and alpha-glucose, the repeated unit of dextran. in the presence or absence of water molecules. Estimated values of Tg were compared with experimental values obtained by differential scanning calorimetry (DSC). Isothermal-isobaric molecular dynamics simulations (NPTMD) and isothermal molecular dynamics simulations at a constant volume (NVTMD) were carried out using the software package DISCOVER (Material Studio) with the Polymer Consortium Force Field. Mean-squared displacement and radial distribution function were calculated. NVTMD using the values of density obtained by NPTMD provided the diffusivity of glucose-ring oxygen and water oxygen in amorphous alpha-glucose and isomaltodecaose, which exhibited a discontinuity in temperature dependence due to glass transition. Tg was estimated to be approximately 400K and 500K for pure amorphous a-glucose and isomaltodecaose, respectively, and in the presence of one water molecule per glucose unit, Tg was 340K and 360K, respectively. Estimated Tg values were higher than experimentally determined values because of the very fast cooling rates in the simulations. However, decreases in Tg on hydration and increases in Tg associated with larger fragment size could be demonstrated. The results indicate that molecular dynamics simulation is a useful method for investigating the effects of hydration and molecular weight on the Tg of lyophilized formulations containing polymer excipients. although the relationship between cooling rates and Tg must first be elucidated to predict Tg vales observed by DSC measurement. January 16.