Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One ...common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of the temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. We have computed hydration free energies of 1123 small drug-like molecules (both neutral and charged). Temperature derivatives were also used to calculate hydration energies and entropies of 74 of these molecules (both neutral and charged) for which experimental data is available. While direct results have rather poor agreement with experiment, we have found that several previously proposed linear hydration free energy correction schemes give good agreement with experiment. These corrections also provide good agreement for hydration energies and entropies though simple extensions are required in some cases.
SnO₂ microwires, nanowires and rice-shaped nanoparticles were synthesized by a thermal evaporation method. The diameters of microwire and nanowire were 2μm and 50–100nm, respectively, with ...approximately the same length (∼20μm). The size of nanoparticles was about 100nm. It was confirmed that the as-synthesized products have SnO₂ crystalline rutile structure. The sensing ability of SnO₂ particle and wire-like structure configured as gas sensors was measured. A comparison between the particle and wire-like structure sensors revealed that the latter have numerous advantages in terms of reliability and high sensitivity. Although its high surface-to-volume ratio, the nanoparticle sensor exhibited the lowest sensitivity. The high surface-to-volume ratio and low density of grain boundaries is the best way to improve the sensitivity of SnO₂ gas sensors, as in case of nanowire sensor which exhibited a dramatic improvement in sensitivity to NO₂ gas.
We investigate two optical sources used for random number generation: superluminescent diode (SLD) and semiconductor lasers. Amplified spontaneous emission noise is generated in the SLD and chaotic ...intensity fluctuation is generated in a semiconductor laser. We investigate the performance of random number generation for both optical sources. For single-bit generation of random numbers, the maximum generation rate is 8.33 Gb/s for both the SLD and the laser with a similar bandwidth of ~15 GHz. For multibit generation schemes, we obtain the generation rate up to 400 Gb/s for both the SLD and the laser. The overall characteristics are similar between the SLD and the laser, since similar bandwidths of the RF spectra are used. The probability density function of the SLD is more symmetric than that of the chaotic laser. This fact results in slightly good performance of random number generation using the SLD for multibit generation.
In Asia and the Middle-East, people often flex their knees deeply in order to perform activities of daily living. The purpose of this study was to investigate the 3D kinematics of normal knees during ...high-flexion activities. Our hypothesis was that the femorotibial rotation, varus-valgus angle, translations, and kinematic pathway of normal knees during high-flexion activities, varied according to activity.
We investigated the
kinematics of eight normal knees in four male volunteers (mean age 41.8 years; 37 to 53) using 2D and 3D registration technique, and modelled the knees with a computer aided design program. Each subject squatted, kneeled, and sat cross-legged. We evaluated the femoral rotation and varus-valgus angle relative to the tibia and anteroposterior translation of the medial and lateral side, using the transepicodylar axis as our femoral reference relative to the perpendicular projection on to the tibial plateau. This method evaluates the femur medially from what has elsewhere been described as the extension facet centre, and differs from the method classically applied.
During squatting and kneeling, the knees displayed femoral external rotation. When sitting cross-legged, femurs displayed internal rotation from 10° to 100°. From 100°, femoral external rotation was observed. No significant difference in varus-valgus angle was seen between squatting and kneeling, whereas a varus position was observed from 140° when sitting cross-legged. The measure kinematic pathway using our methodology found during squatting a medial pivoting pattern from 0° to 40° and bicondylar rollback from 40° to 150°. During kneeling, a medial pivot pattern was evident. When sitting cross-legged, a lateral pivot pattern was seen from 0° to 100°, and a medial pivot pattern beyond 100°.
The kinematics of normal knees during high flexion are variable according to activity. Nevertheless, our study was limited to a small number of male patients using a different technique to report the kinematics than previous publications. Accordingly, caution should be observed in generalizing our findings. Cite this article:
2018;100-B:50-5.
Abstract This study estimated the cumulative incidence and risk ratio for osteonecrosis of the jaw (ONJ) after tooth extraction in patients with and without administration of bisphosphonates (BP) and ...identified potential risk factors for bisphosphonate-induced osteonecrosis of the jaw (BIONJ). A cohort study was conducted in all patients undergoing tooth extraction at a university hospital in Japan from April 2006 to June 2009. Of 3216 patients, 126 had BP administration, of whom 5 (3.9%, 95% confidence interval (CI): 1.2–9.2) developed ONJ, versus 1 (0.032%, 95% CI: 0.00081–0.18) among 3090 patients without BP administration. BP administration was associated with the development of ONJ after tooth extraction, with an unadjusted risk ratio of 122.6 (95% CI: 14.4–1041.8). When stratified by age and route of BP administration, the risk ratio for ONJ patients aged 65 years or older with intravenous BP administration compared to those without was 200.2 (95% CI: 23.8–1679.4, P < 0.001). Patients receiving BP showed a significant association between the incidence of BIONJ and alveolar bone loss score. The risk of ONJ is higher in patients with than without BP administration, particularly intravenous administration. Severe periodontitis might be a risk factor for BIONJ.
The H2 molecule has two nuclear spin isomers, the so-called ortho and para isomers. Nuclear spin conversion (NSC) between these states is forbidden in the gas phase. The energy difference between the ...lowest ortho and para states is as large as 14.7 meV, corresponding to ∼170 K. Therefore, each state of H2 differently affects not only the chemistry but also the macroscopic gas dynamics in space; thus, the ortho-to-para abundance ratio (OPR) of H2 has significant impacts on various astronomical phenomena. For a long time, the OPR of nascent H2 upon formation on dust grains has been assumed to have a statistical value of 3 and to gradually equilibrate in the gas phase at the temperature of the circumstances. Recently, the NSC of H2 was experimentally revealed to occur on water ice at very low temperatures and thus incorporated into gas–dust chemical models. However, H2 molecules should form well before dust grains are coated by water ice. Information about how the OPR of H2 behaves on bare silicate dust before ice-mantle formation is lacking. Knowing the influence of the OPR of H2 is desirable, if the OPR changes even on a bare silicate surface within an astronomically meaningful timescale. We report the first laboratory measurements of the NSC of H2 physisorbed on amorphous silicate (Mg2SiO4) at temperatures up to 18 K. The conversion was found to occur very rapidly.
Immunogenic cell death induced by anticancer chemotherapy is characterized by a series of molecular hallmarks that include the exodus of high-mobility group box 1 protein (HMGB1) from dying cells. ...HMGB1 is a nuclear nonhistone chromatin-binding protein. It is secreted at the late stages of cellular demise and engages Toll-like receptor4 (TLR4) on dendritic cells (DCs) to accelerate the processing of phagocytic cargo in the DC and to facilitate antigen presentation by DC to T cells. The absence of HMGB1 expression by dying tumor cells exposed to anthracyclines or oxaliplatin compromises DC-dependent T-cell priming by tumor-associated antigens. Here, we show that transplantable tumors exhibiting weak expression of nuclear HMGB1 respond to chemotherapy more effectively if the treatment is combined with the local or systemic administration of a highly purified and physiochemically defined and standardized lipopolysaccharide solution, which acts as a high-potency and exclusive TLR4 agonist, called Dendrophilin (DEN). The synergistic antitumor effects mediated by the combination of chemotherapy and immunotherapy relied upon the presence of the MyD88 (myeloid differentiation primary response gene) adapter of TLR4 (but not that of the TIR-domain-containing adapter-inducing interferon-β adapter), in line with the well-characterized action of DEN on the MyD88 signaling pathway. DEN and anthracyclines synergized to induce intratumoral accumulation of interferon-γ-producing CD4(+) and CD8(+) T lymphocytes. Moreover, DEN could restore the immunogenicity of dying tumor cells from which HMGB1 had been depleted by RNA interference. These findings underscore the potential clinical utility of combination regimens involving immunogenic chemotherapy and certain TLR4 agonists in advanced HMGB1-deficient cancers.
The housing types (HST) in which dairy cows are kept and the feeding systems (FDS) used differ among farmers in Japan. Here, we investigated the genetic relationships among conception rate at first ...insemination (CR) and milk production traits (PROD) during the first 3 lactations of Holstein cows by using a multiple-trait model that considered the trait values of herds with different HST tiestall (TSL) barn, freestall (FS) barn, or grazing (GZ) and FDS as separate traits. Milk production and conception records of Holstein cows in the Hokkaido region of Japan (283,611 records for first lactation, 253,902 for second, and 181,197 for third) were analyzed. We categorized herds with TSL or FS into 2 types of FDS for cows: separate feeding (SF) of roughage plus concentrate or feeding of total mixed ration, in which roughage and concentrates were mixed before feeding. The PROD analyzed were cumulative milk, fat, and protein yields within 305 d and lactation persistency, which we defined as the difference between milk yields at 240 and 60 d in milk. We estimated the heritabilities for CR or PROD within each HST or HST × FDS group and the genetic correlations between these traits within each group or across different groups within each lactation by using a 3-HST (TSL, FS, and GZ) × 2-trait (CR and each PROD) or 2-HST (TSL and FS) × 2-FDS × 2-trait animal model. Heritability estimates for CR in GZ were higher than those in TSL or FS, and genetic correlations for CR between GZ and TSL or FS barns were weaker than those between TSL and FS barns. In addition, genetic correlations between CR and PROD in GZ were weaker than those in TSL and FS barns. In the comparison among the 4 HST × FDS except GZ, heritability estimates for CR in FS × SF were higher than those in the others, and genetic correlations for CR between FS × SF and the other systems were relatively weak. These results indicated that differences in the production system for Holstein cows influence genotypic effects in terms of the cows' ability to conceive and the genetic relationships between fertility traits and milk production traits.
Single crystals have high atomic electric fields as much as 1011 V/m, which correspond to magnetic fields of ∼103 T. These fields can be utilized to convert x-rays into axionlike particles (ALPs) ...coherently similar to x-ray diffraction. In this paper, we perform the first theoretical calculation of the Laue-case conversion in crystals based on the Darwin dynamical theory of x-ray diffraction. The calculation shows that the Laue-case conversion has longer interaction length than the Bragg case, and that ALPs in the keV range can be resonantly converted by tuning an incident angle of x-rays. ALPs with mass up to O(10 keV) can be searched by light-shining-through-a-wall (LSW) experiments at synchrotron x-ray facilities.
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