A parallel algorithm for generating molecular integrals over MO basis sets

AbstractIn the post Hartree–Fock theories such as multi-configuration self consistent field and configuration interaction, two electron integral transformation to molecular orbital sets is the most time consuming process for large-scale calculations. Parallelization is key to minimize the computer time for it. Then, a parallel integral-driven algorithm is presented for the integral transformation

Structure of carbohydrate chain of a thrombin-like protease from the venom of Agkistrodon halys brevicaudus stejneger snake

The structure of the carbohydrate chain of kangshuanmei, a thrombin-like serine protease isolated from Agkistrodon halys brevicaudus stejneger snake venom, was determined. The carbohydrate content of the kangshuanmei was 18%. The sugar composition was analyzed by the acid hydrolysis followed by aminobenzoic ethyl ester labeling. Galactose, N-acetylglucosamin, mannose, and fucose were detected, indicating that the binding carbohydrate chain is asparagine-linked type oligosaccharides. N-Acetylneuraminic acid located at non-reduced terminal of the carbohydrate chain was identified by neuraminidase digestion. The carbohydrate chain moiety was separated from kangshuanmei by hydrazynolysis treatment followed by aminobenzoic octyl ester (ABOE) labeling. The isolated ABOEmodified carbohydrate chain was compared to the asparagine-linked type standard oligosaccharides. The carbohydrate chains were consisted of sialylated bi(39.4%)-, tri(50.4%)- and tetra(10.2%)- antennary lactosamins complex containing fucose. The structure of the conjugated carbohydrate chain of kangshuanmei was significantly different from that of thrombin, which has a bisected antennary structure of oligosaccharide

Dasatinib cessation after deep molecular response exceeding 2 years and natural killer cell transition during dasatinib consolidation

Tyrosine kinase inhibitors (TKI) improve the prognosis of patients with chronic myelogenous leukemia (CML) by inducing substantial deep molecular responses (DMR); some patients have successfully discontinued TKI therapy after maintaining DMR for ≥1 year. In this cessation study, we investigated the optimal conditions for dasatinib discontinuation in patients who maintained DMR for ≥2 years. This study included 54 patients with CML who were enrolled in a D‐STOP multicenter prospective trial, had achieved DMR, and had discontinued dasatinib after 2‐year consolidation. Peripheral lymphocyte profiles were analyzed by flow cytometry. The estimated 12‐month treatment‐free survival (TFS) was 62.9% (95% confidence interval: 48.5%‐74.2%). During dasatinib consolidation, the percentage of total lymphocytes and numbers of CD3⁻ CD56⁺ natural killer (NK) cells, CD16⁺ CD56⁺ NK cells and CD56⁺ CD57⁺ NK‐large granular lymphocytes (LGL) were significantly higher in patients with molecular relapse after discontinuation but remained unchanged in patients without molecular relapse for >7 months. At the end of consolidation, patients whose total lymphocytes comprised <41% CD3⁻ CD56⁺ NK cells, <35% CD16⁺ CD56⁺ NK cells, or <27% CD56⁺ CD57⁺ NK‐LGL cells had higher TFS relative to other patients (77% vs 18%; P < .0008; 76% vs 10%; P < .0001; 84% vs 46%; P = .0059, respectively). The increase in the number of these NK cells occurred only during dasatinib consolidation. In patients with DMR, dasatinib discontinuation after 2‐year consolidation can lead to high TFS. This outcome depends significantly on a smaller increase in NK cells during dasatinib consolidation

Change in body weight of mothers and neonates and in milk composition during denning period in captive Japanese black bears (Ursus thibetanus japonicus)

Japanese black bears, Ursus thibetanus japonicus, have been classified as a vulnerable species so that data on reproduction are needed to maintain and/or extend their population. They are known to have a peculiar style of reproduction, giving birth to their neonates and raising them during denning, a period of complete fasting. In this study, we investigated the metabolic rate and milk composition of mother bears raising neonates, and the changes in body weight of the neonates under captive conditions. Seven female bears kept in dens were weighed once a month, and the amount of energy they used was calculated. From birth, cubs were also weighed and their growth rate was determined. In addition, the milk composition was analyzed to investigate its characteristics. As a result, it was found that mother bears used 34% more energy than did solitary females. There was no significant difference in the energy used for nursing whether they had single or twin cubs. On the other hand, the body weight gain of single cubs was significantly higher than that of twin cubs, suggesting that the growth of the cubs was highly affected by the suppression of mother's energy consumption during the fasting period. The milk had high fat and low sugar concentrations. This indicates that mother bears used the fat accumulated prior to denning for their main energy source when raising cubs. Considering all results together, Japanese black bears showed remarkable efficiency in the use of energy for reproduction during the fasting period

Protein-Protein Interaction on Lysozyme Crystallization Revealed by Rotational Diffusion Analysis

Intermolecular interactions between protein molecules diffusing in various environments underlie many biological processes as well as control protein crystallization, which is a crucial step in x-ray protein structure determinations. Protein interactions were investigated through protein rotational diffusion analysis. First, it was confirmed that tetragonal lysozyme crystals containing fluorescein-tagged lysozyme were successfully formed with the same morphology as that of native protein. Using this nondisruptive fluorescent tracer system, we characterized the effects of sodium chloride and ammonium sulfate concentrations on lysozyme-lysozyme interactions by steady-state and time-resolved fluorescence anisotropy measurements and the introduction of a novel interaction parameter, krot. The results suggested that the specific attractive interaction, which was reflected in the retardation of the protein rotational diffusion, was induced depending on the salt type and its concentration. The change in the attractive interactions also correlated with the crystallization/precipitation behavior of lysozyme. Moreover, we discuss the validity of our rotational diffusion analysis through comparison with the osmotic second virial coefficient, B22, previously reported for lysozyme and those estimated from krot