Using path sampling to build better Markovian state models: predicting the folding rate and mechanism of a tryptophan zipper beta hairpin

We propose an efficient method for the prediction of protein folding rate constants and mechanisms. We use molecular dynamics simulation data to build Markovian state models (MSMs), discrete representations of the pathways sampled. Using these MSMs, we can quickly calculate the folding probability (P(fold)) and mean first passage time of all the sampled points. In addition, we provide techniques for evaluating these values under perturbed conditions without expensive recomputations. To demonstrate this method on a challenging system, we apply these techniques to a two-dimensional model energy landscape and the folding of a tryptophan zipper beta hairpin.     

Cross section for b-Jet production in &pmacr;p collisions at radicals = 1.8 TeV

Bottom-quark production in &pmacr;p collisions at sqrt[s] = 1.8 TeV is studied with 5 pb(-1) of data collected in 1995 by the D0 detector at the Fermilab Tevatron Collider. The differential production cross section for b jets in the central rapidity region ( | y(b)|<1) as a function of jet transverse energy is extracted from a muon-tagged jet sample. Within experimental and theoretical uncertainties, D0 results are found to be higher than, but compatible with, next-to-leading-order QCD predictions.     

Double prompt photon production at high transverse momentum byπ − on protons at 280 GeV/c

A search for pairs of highp _T prompt photons produced in hydrogen by a 280 GeV/c incidentπ ^- beam has been carried out using a fine-grained electromagnetic calorimeter and the Omega spectrometer at the CERN SPS. Clear evidence for the existence of such events is found with a six standard deviation signal forp _T >3.0 GeV/c. The cross-sections are consistent with beyond leading order QCD calculations. A discussion on the determination of α _s is also presented.     

The structure of events triggered by direct photons in π− p, π+ p andpp collisions at 280 GeV/c

The structure of events associated with the production of direct photons in π^? p, π⁺ p andpp reactions of 280 GeV/c has been studied using data from the WA 70 experiment at the CERN SPS. Results are presented on the distributions of the fractional momenta of the colliding partons and on the fragmentation of the recoil jet and a comparison is made with predictions using the structure functions of Duke and Owens in the Lund Monte Carlo with string fragmentation.     

Accurate heat capacity measurements on powdered samples using a Quantum Design physical property measurement system

We have evaluated the accuracy of the heat capacity option of a Quantum Design physical property measurement system (PPMS) by measuring the heat capacity of various types of conducting and insulating samples over the temperature range from (2 to 300) K. In particular, the accuracy of measurements on a copper pellet was determined to be ±2% for 2 K < T < 20 K and ±0.6% for 20 K < T < 300 K, however similar measurements on a powdered sample of benzoic acid had errors as high as 20%. A new method for heat capacity measurements of powdered samples using a PPMS system has been developed that allows us to obtain heat capacity measurements for both insulating and conducting powdered samples with an accuracy of ±1% from (20 to 300) K and ±2% to ±5% for T < 20 K. Since the heat capacity of substances (and corresponding entropy contribution) is small at low temperatures for lattice-only contributions, the accuracy of ±2% to ±5% below 20 K is considered acceptable. As a test of the new method, the heat capacity of powdered bulk hematite has been measured in the temperature range from (2 to 300) K with the PPMS, and its standard entropy at T = 298.15 K was calculated to be (87.33 and 87.27) J · K^?1 · mol^?1, which deviates ?0.08% and ?0.15% from the accepted reference value, respectively. We recommend that this new method become the standard for accurate heat capacity measurements on insulating powdered samples using a PPMS system and the corresponding thermodynamic calculations.     

多功能两亲梳状聚合物的合成及包覆荧光量子点

利用溶液聚合和成酰胺反应合成了多功能梳状两亲性共聚物,聚(甲基丙烯酸-co-甲基丙烯酸十八酯)-(乙醇胺-乙二胺叶酸)(PSM-EE-FA).用红外光谱(FTIR),核磁共振(1H-NMR)及凝胶渗透色谱(GPC)表征了该聚合物的结构及分子量分布.实验结果证明合成了该聚合物,其数均分子量(Mn)为28600,多分散性为1.375.用该两亲梳状聚合物包覆油溶性CdSe/ZnS量子点,通过相转移作用,得到水溶性靶向量子点(PSM-EE-FA-QDs).该水溶性量子点溶液具有较好的稳定性.通过紫外-可见(UV-Vis)及荧光发射光谱分析对该量子点的光学性质进行研究.结果表明,PSM-EE-FA-QDs的紫外-可见光谱及荧光发射光谱峰形与原量子点基本一致.由于量子点表面聚合物层的形成,峰位发生少量红移.该量子点水溶液的荧光强度是原量子点氯仿溶液的98%,荧光产率是原量子点氯仿溶液的95%.动态光散射(DLS)及透射电镜(TEM)测试结果表明水溶性量子点分布均匀.合成的水溶性量子点不但光学性能稳定,而且聚合物及水溶性量子点的合成方法较为简便.     

相对论性核碰撞中Φ介子产生和弦碎裂函数

用强子和弦级联模型LUCIAE系统研究从AGS到SPS,到RHIC,再到LHC能量核–核碰撞中Φ介子产生.采用与能量有关弦碎裂函数,并通过与荷电粒子多重数实验数据的比较确定其中的参数后,LUCIAE模型给出的Φ介子产额与实验数据也都相近,得到的事件平均弦碎裂变量随能量之增趋饱和规律,可能是核穿透性能量行为的定性表示.     

以LCD为目标的自动定焦判据选择

在光学综合自动测量中 ,使用液晶显示屏作为分划板可以大大简化结构 ,提高效率 ,真正地实现自动测量。由于液晶显示具有对比度低、噪声大等特点 ,所以根据液晶的这些特点以及图像处理和CCD信号接收的特点选择两种适用的判据进行了分析和试验比较 ,并给出了结果。结果表明 ,这两种判别函数都适用于以液晶显示屏为目标和用图像处理方法进行光学参数测量的系统 ,其中锐度判别函数更优于信息熵判别函数 ,前者具有更好的抗干扰性和稳定性 ,而且其判定结果更接近目视清晰度判别     

Revêtements modérés et groupe fondamenttal de graphe de groupes

Let R be a discrete complete valuation ring, with algebraically closedresidue field. Let X be a semi-stable R-curve, with smooth generic fibre. In this paper we study tame coverings of X.     

Determination of total polyvinylpyrrolidone (PVP) in ophthalmic solutions by size exclusion chromatography with ultraviolet-visible detection

A straightforward size exclusion chromatography (SEC) method was developed and validated for the determination of total polivinylpyrrolidone (PVP) in ophthalmic solutions using the unusual combination of size exclusion chromatography (SEC), ultraviolet-visible detection and quantitation of an analyte peak that elutes in the total exclusion volume of the column. Samples of opthalmic solutions are diluted with water and injected onto a TSKgel G1000PW, 7.5 mm i.d. × 30 cm, 12 μm column at 50°C, with 80:20 0.1M sodium acetate-methanol mobile phase and UV detection at 220 nm. Validation was successful for a stability indicating pharmaceutical method, with parameters including specificity, accuracy, linearity, and precision within typical pharmaceutical acceptance criteria. A stress study with acid, base, peroxide, heat, and light indicates that there is no interference from drug, product, or excipients.