氧合血红蛋白Fe-O2键合态 ab initio 研究

本文报道用自旋非限制Hartree-Fock方法(spin unrestricted Hartree-Fock method简写UHF)对氧合血红蛋白的Fe-O₂键合态进行ab initio研究。结果表明Fe^(Ⅱ)、Oc和Or的Mulliken布居值分别为24.18、8.19和7.64。这说明氧合血红蛋白的Fe-O₂键合态不发生电子转移。研究模型所得到的频率与实验频率基本一致。研究结果不支持Weiss提出的Fe³⁺O₂^-模型,为解释血红蛋白传输氧的作用机理提供了新的理论依据。     

Potato tuber proteomics: comparison of two complementary extraction methods designed for 2-DE of acidic proteins

Two protein extraction procedures were tested in order to remove interfering compounds prior to 2-DE of potato tubers. These methods using SDS lysis buffer and phenol-phase extraction were compared regarding the quality of the resulting 2-D gel. While the resolution of SDS extracts on semipreparative gels seems better, both methods lead to similar extraction yields and total number of spots. The procedures are complementary regarding the Mr range of preferentially extracted proteins.     

Myoblast proliferation and syncytial fusion both depend on connexin43 function in transfected skeletal muscle primary cultures

Muscles are formed by fusion of individual postmitotic myoblasts to form multinucleated syncytial myotubes. The process requires a well-coordinated transition from proliferation, through migratory alignment and cycle exit, to breakdown of apposed membranes. Connexin43 protein and cell-cycle inhibitor levels are correlated, and gap junction blockers can delay muscle regeneration, so a coordinating role for gap junctions has been proposed. Here, wild-type and dominant-negative connexin43 variants (wtCx43, dnCx43) were introduced into rat myoblasts in primary culture through pIRES-eGFP constructs that made transfected cells fluoresce. GFP-positive cells and vitally-stained nuclei were counted on successive days to reveal differences in proliferation, and myotubes were counted to reveal differences in fusion. Individual transfected cells were injected with Cascade Blue, which permeates gap junctions, mixed with FITC-dextran, which requires cytoplasmic continuity to enter neighbouring cells. Myoblasts transfected with wtCx43 showed more gap-junctional coupling than GFP-only controls, began fusion sooner as judged by the incidence of cytoplasmic coupling, and formed more myotubes. Myoblasts transfected with dnCx43 remained proliferative for longer than either GFP-only or wtCx43 myoblasts, showed less coupling, and underwent little fusion into myotubes. These results highlight the critical role of gap-junctional coupling in myotube formation.     

CORAL: Building up QSAR models for the chromosome aberration test

A high level of chromosomal aberrations in peripheral blood lymphocytes may be an early marker of cancer risk, but data on risk of specific cancers and types of chromosomal aberrations are limited. Consequently, the development of predictive models for chromosomal aberrations test is important task. Majority of models for chromosomal aberrations test are so-called knowledge-based rules system. The CORAL software (http://www.insilico.eu/coral, abbreviation of “CORrelation And Logic”) is an alternative for knowledge-based rules system. In contrast to knowledge-based rules system, the CORAL software gives possibility to estimate the influence upon the predictive potential of a model of different molecular alerts as well as different splits into the training set and validation set. This possibility is not available for the approaches based on the knowledge-based rules system. Quantitative Structure–Activity Relationships (QSAR) for chromosome aberration test are established for five random splits into the training, calibration, and validation sets. The QSAR approach is based on representation of the molecular structure by simplified molecular input-line entry system (SMILES) without data on physicochemical and/or biochemical parameters. In spite of this limitation, the statistical quality of these models is quite good.     

Computational analysis of a flapping uvula on aerodynamics and pharyngeal wall collapsibility in sleep apnea

Studying the airflows and the resultant aerodynamic pressure/force in the pharyngeal airway is critical for understanding the pathophysiology of snoring and sleep apnea. In this work, an experiment-driven computational study was conducted to examine the aerodynamics in human pharyngeal airway. An anatomically accurate pharynx model associated with different uvula kinematics was reconstructed from human magnetic resonance image (MRI) and high-speed photography. An immersed-boundary-method (IBM)-based direct numerical simulation (DNS) flow solver was adopted to simulate the corresponding unsteady flows in all their complexity. Analyses were performed on vortex dynamics and pressure fluctuations in the pharyngeal airway and force oscillations on the pharyngeal wall under the influence of varying airway obstructions, uvula flapping mode, and uvula flapping frequencies. It was found the vortex formation, aerodynamic pressure, and pharyngeal wall force were significantly affected by the width of the pharyngeal airway. By contrast, the influences from the uvula flapping mode were insignificant when other parameters were similar. Fast Fourier transformation (FFT) and continuous wavelet transform (CWT) analysis of the pressure time history revealed the existence of higher order harmonics of base frequency with significant pressure amplitudes and energy intensities. It was also found the airway pressure and pharyngeal wall force oscillate more dramatically at higher uvula flapping frequencies, which tends to promote the collapse of pharyngeal wall and initiates sleep apnea.     

Different climate response of three tree ring proxies of Pinus sylvestris from the Eastern Carpathians,Romania

The aim of this study was to compare the climatic responses of three tree rings proxies: tree ring width (TRW), maximum latewood density (MXD), and blue intensity (BI). For this study, 20 cores of Pinus sylvestris covering the period 1886–2015 were extracted from living non-damaged trees from the Eastern Carpathian Mountains (Romania). Each chronology was compared to monthly and daily climate data. All tree ring proxies had a stronger correlation with the daily climate data compared to monthly data. The highest correlation coefficient was obtained between the MXD chronology and daily maximum temperature over the period beginning with the end of July and ending in the middle of September (r = 0.64). The optimal intervals for the temperature signature were 01 Aug – 24 Sept for the MXD chronology, 05 Aug – 25 Aug for the BI chronology, and both 16 Nov of the previous year – 16 March of the current year and 15 Apr – 05 May for the TRW chronology. The results from our study indicate that MXD can be used as a proxy indicator for summer maximum temperature, while TRW can be used as a proxy indicator for just March maximum temperature. The weak and unstable relationship between BI and maximum temperature indicates that BI is not a good proxy indicator for climate reconstructions over the analysed region.     

天山北麓绿洲-荒漠过渡带芨芨草地地表能量通量研究

利用天山北麓绿洲-荒漠过渡带芨芨草地的小气候实测资料,分析了该地区不同天气条件下地表能量及其能量分配日变化特征,并进一步探讨了潜热与其它地表能量的关系。结果表明:晴天各地表能量分量曲线呈"单峰型",阴天表现为峰谷频繁交替的"多峰型",雨天则显示为"偏峰型"。由于该区以晴天为主,阴雨天气发生频率少,平均情况下的各能量曲线变化与晴天基本一致。任何天气条件下能量传输均以潜热(LE)为主,其次为感热(H)和土壤热通量(G)。观测期内LE/Rn平均值介于沙漠和绿洲之间,很好地在能量分配上体现出自身的过渡性。各种天气条件下能量分配的日动态变化趋势基本一致,白天均以潜热为主,夜间则有所不同。LE/Rn、H/Rn、G/Rn曲线白天变化平稳,夜间持续波动,日出和日落前后波动最为剧烈。其中,日出时刻以LE/Rn和G/Rn曲线波动最为强烈,且两者峰谷互补。因辐射强度和日照时数的不同,不同天气条件下曲线早、晚剧烈变化开始时间也有所差别。晴天、平均、阴天(8:00—18:00)波文比依次减小,且均小于1,表明它们在白天能量分配均以潜热为主。而雨天波文比则表现出较大的波动性,整体呈上升趋势。LE与Rn、H、G相关性程度均表现为:晴天与平均相当,阴天次之,雨天最小。     

Proposing a Radial Basis Function and CSDM Indices to Predict the Traumatic Brain Injury Risk

BackgroundMany head injury indices and finite element (FE) head models have been proposed to predict traumatic brain injury (TBI). Although FE head models are suitable methods with high accuracy, they are computationally intensive. Head motion-based brain injury criteria are usually fast tools with lower accuracy. So, the objective of this study is to propose new criteria along with an artificial neural network model to predict TBI risks, which can be fast and accurate.MethodsFor this purpose, 250 FE head simulations have been carried out at 5 magnitudes and 50 rotational impact directions using the SIMon model. The effects of directions and magnitudes of rotational impacts were assessed for cumulative strain damage measure (CSDM) values. Next, statistical analysis and neural network were applied to predict CSDM values.ResultsThe results of the present research showed that the direction of rotation in the sagittal and frontal planes had a considerable effect on the CSDM values. Furthermore, new brain injury indices and a radial basis function neural network have been proposed to predict CSDM values which having high correlation coefficients with SIMon responses.ConclusionsThe results of this research demonstrated that rotational impact directions should be used to develop new head injury criteria being able to predict CSDM values. However, findings of present research proved that head motion-based brain injury criteria and RBF network can be used to predict FE head model responses with high speed and accuracy.