Localized-density-matrix, segment-molecular-orbitals and poly(p-phenylenevinylene) aggregates

The segment-molecular-orbital representation is developed and incorporated into the recently developed linear-scaling localized-density-matrix method. The entire system is divided into many segments, and the molecular orbitals of all segments form the basis functions of the segment-molecular-orbital representation. Introduction of different cutoff lengths for different segment-molecular-orbitals leads to a drastic reduction of the computational cost. As a result, the modified localized-density-matrix method is employed to investigate the optical responses of large Poly(p-phenylenevinylene) aggregates. In particular, the interchain excitations are studied. The complete neglect of differential overlap in spectroscopy hamiltonian is employed in the calculation. © 1999 American Institute of Physics.published_or_final_versio

Combined first-principles calculation and neural-network correction approach for heat of formation

A promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.published_or_final_versio

Accurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach

A linear regression correction (LRC) approach was developed to account for the electron correlation energy missing in Hartree-Fock (HF) calculation. This method was applied to evaluate the standard heats of formation of 180 small-sized to medium-sized organic molecules at 298.15 K. The descriptors in the LRC scheme are the number of lone-pair electrons, bonding electrons and inner layer electrons in molecules, and the number of unpaired electrons in ground state atoms. It is observed that the large systematic deviations for the calculated heat of formation are reduced drastically, in particular, for the HF results.published_or_final_versio

PPI-IRO: A two-stage method for protein-protein interaction extraction based on interaction relation ontology

Mining Protein-Protein Interactions (PPIs) from the fast-growing biomedical literature resources has been proven as an effective approach for the identifi cation of biological regulatory networks. This paper presents a novel method based on the idea of Interaction Relation Ontology (IRO), which specifi es and organises words of various proteins interaction relationships. Our method is a two-stage PPI extraction method. At fi rst, IRO is applied in a binary classifi er to determine whether sentences contain a relation or not. Then, IRO is taken to guide PPI extraction by building sentence dependency parse tree. Comprehensive and quantitative evaluations and detailed analyses are used to demonstrate the signifi cant performance of IRO on relation sentences classifi cation and PPI extraction. Our PPI extraction method yielded a recall of around 80% and 90% and an F1 of around 54% and 66% on corpora of AIMed and Bioinfer, respectively, which are superior to most existing extraction methods. Copyright © 2014 Inderscience Enterprises Ltd

Correlation between primary phases and atomic clusters in a Zr-based metallic glass

2010-2011 > Academic research: refereed > Publication in refereed journalVersion of RecordPublishe

Novel SNPs polymorphism of bovine CACNA2D1 gene and their association with somatic cell score

Mastitis is a major cause of economic loss in dairy cattle. In this study, the bovine CACNA2D1 gene was taken as a candidate gene for mastitis resistance. The objective of this study was to identify single nucleotide polymorphisms (SNPs) in the bovine CACNA2D1 gene and evaluate the association of these SNPs with mastitis in cattle. Through DNA sequencing and PCR-RFLP analysis, three mutations C367400T, A496561G and G519663A were detected in the cattle CACNA2D1 gene. Altogether 240 dairy cattle of three breeds (Holstein, Simmental, and Sanhe cattle) were genotyped and allele frequencies were determined. The effects of CACNA2D1 polymorphisms on somatic cell score (SCS) were analyzed and a significant association was found between G519663A and SCS. The mean of genotype GG was significantly lower than those of genotypes AG and AA. The results of this research will be useful in further studies to determine the role of the CACNA2D1 gene in mastitis resistance and further work will be necessary to investigate whether the CACNA2D1 gene play a role in defending the host from mastitis.Key words: Association analysis, CACNA2D1 gene, dairy breeds, mastitis, somatic cell score

Ethanolic Extract of Aconiti Brachypodi Radix Attenuates Nociceptive Pain Probably Via Inhibition of Voltage-Dependent Na+ Channel

Aconiti Brachypodi Radix, belonging to the genus of Aconitum (Family Ranunculaceae), are used clinically as anti-rheumatic, anti-inflammatory and anti-nociceptive in traditional medicine of China. However, its mechanism and influence on nociceptive threshold are unknown and need further investigation. The analgesic effects of ethanolic extract of Aconiti Brachypodi Radix (EABR) were thus studied in vivo and in vitro. Three pain models in mice were used to assess the effect of EABR on nociceptive threshold. In vitro study was conducted to clarify the modulation of the extract on the tetrodotoxin-sensitive (TTX-S) sodium currents in rat’s dorsal root ganglion (DRG) neurons using whole-cell patch clamp technique. The results showed that EABR (5-20 mg/kg, i.g.) could produce dose-dependent analgesic effect on hot-plate tests as well as writhing response induced by acetic acid. In addition, administration of 2.5-10 mg/kg EABR (i.g.) caused significant decrease in pain responses in the first and second phases of formalin test without altering the PGE2 production in the hind paw of the mice. Moreover, EABR (10 μg/ml -1 mg/ml) could suppress TTX-S voltage-gated sodium currents in a dose-dependent way, indicating the underlying electrophysiological mechanism of the analgesic effect of the folk plant medicine. Collectively, our results indicated that EABR has analgesic property in three pain models and useful influence on TTX-S sodium currents in DRG neurons, suggesting that the interference with pain messages caused by the modulation of EABR on TTX-S sodium currents in DRG neurones may explain some of its analgesic effect

The radial dimension of a supersonic jet expansion from conical nozzle

In a laser-cluster interaction experiment, the radial dimension of a supersonic gas jet is an important parameter for the characterization of interaction volume. It is noted that due to the lateral gas expansion, the diameter of a supersonic gas jet is larger than the idealized diameter of a gas jet from a conical nozzle. In this work the effect of the lateral expansion on the radial dimension of gas jet was investigated by simulations. Based on the simulation results, the diameter of gas jet l was compared in detail with the corresponding diameter l(T) in the idealized straight streamline model and the diameter l(H) at a half of maximum atom density of gas jet. The results reveal how the deviation of l from l(T) (l(H)) changes with respect to the opening angles of conical nozzles, the heights above the nozzle, the nozzle lengths and the gas backing pressures. It is found that the diameter of gas jet l is close to the idealized diameter l(T) and l(H) in the case where a long conical nozzle with a large opening angle is used under a low gas backing pressure. In this case, the effect of the lateral expansion is so weak that the edge of gas jet becomes sharp and the radial distribution of atom density in gas jet tends to be uniform. The results could be useful for the characterization of a supersonic gas jet. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).110Ysciescopu

Regulatory effect of puerarin on lipid profile in hypercholesterolemic rats

2006-2007 > Academic research: refereed > Publication in refereed journalVersion of RecordPublishe

Allogeneic hematopoietic stem cell transplantation in China: where we are and where to go

Allogeneic hematopoietic stem cell transplantation (allo-HSCT) is an effective and sometimes the only curative therapy for patients with certain hematological diseases. Allo-HSCT has been practiced in China for approximately 30 years, and great improvements have been made within the past decade, particularly in fields such as the haploidentical HSCT system, strategies to overcome relapse and GVHD, and modified HSCT for elderly patients. This review will describe the current situation and provide a prospective of these unique aspects of Allo-HSCT in China