Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions

To compare different implicit solvent potentials, the folding thermodynamics of the helical peptide RN24 and the β-hairpin peptide BH8 are studied by molecular dynamics simulation with adaptive umbrella sampling. As the potential energy functions, the analytical continuum solvent (ACS) potential and three simplified variants, termed EPSR₁, EPSR₄, and EPSR₁₀, are used. The ACS potential is a combination of the standard CHARMM force field for the internal energy (bonds, angles, dihedrals) and the van der Waals energy with the analytical continuum electrostatic (ACE) potential and a non-polar solvation potential. The EPSR potentials differ from the ACS potential by the use of Coulomb's law with a distance-dependent dielectric function to calculate the electrostatic energy. With the ACS potential, quantitative agreement with experiment is obtained for the helix propensity (RN24: 62% calculated vs 50–60% experiment) and the β-hairpin propensity (BH8: 33% calculated vs 19–37% experiment) of the peptides. During the simulations with the EPSR potentials, no significant formation of secondary structure is observed. It is shown that the preference for coil conformations over conformations with secondary structure by the EPSR potentials is due to an overestimation of the energy of salt bridge formation, independent of the magnitude of the Coulomb energy relative to the other energy terms. Possible improvements of the distance-dependent dielectric functions which may permit their application to the simulation of peptide folding, are discussed. Received: 11 July 1998 / Accepted: 22 September 1998 / Published online: 17 December 1998     

Synthesis and flocculation performance of graft and random copolymer microgels of acrylamide and diallyldimethylammonium chloride

Graft (from linear homopolymers) and random (from a linear random copolymer) copolymer microgels of diallyldimethylammonium chloride (DADMAC) and acrylamide were synthesized via a free-radical mechanism using a γ-radiation technique. These copolymer microgels were evaluated as flocculants on a model dilute TiO₂ colloid suspension using a turbidimeter and a disc centrifuge photosedimentometer, and their performances were compared with the linear homopolymers and their blends. It was found that microgels produced after an appropriate irradiation time showed improved flocculation behavior over their nonirradiated linear counterparts. The graft microgels performed better than the corresponding random microgels. For a γ-radiation dosage of 100 krad/h, the graft microgels obtained by irradiating a 30% DADMAC (by weight) homopolymer blend for 3 h showed the maximum reduction in the relative turbidity of the TiO₂ suspension as well as the largest fraction of larger particles flocculated. Received: 18 May 1999 Accepted in revised form: 1 June 1999     

随机幂级数的亏函数

研究了十分一般的随机幂级数,并证明了有限级的随机幂级数几乎必然没有亏函数．     

2种不同相容剂的PP/PA共混高聚物动态损伤演化的模量表现

对含2种不同相容剂的PP／PA共混高聚物试样进行了高应变率冲击试验,以冲击后试样的模量变化来表征损伤演化,借助于“损伤冻结”的方法来控制总应变,分别得到了其损伤值随应变及应变率变化的曲线．试验表明,共混高聚物的损伤发展存在一个应变阈值(大约在4％-6％之间);超过阈值后,损伤值随应变和应变率的升高均有所增加,其中应变增加对其损伤发展的影响占有主导地位,相比而言,112^#(以PP—g—MAH为相容剂)比113^#(以TPE—g为相容剂)的损伤演化更为迅速．     

电子束泵浦钙钛矿纳米晶随机激射的瞬态发光特性

为了满足瞬态光学系统对瞬时显像技术的要求,提出了一种基于钙钛矿纳米晶随机激射的瞬时发光方法.从CsPbBr3纳米晶薄膜的制备与表征出发,分析了该类有源薄膜的制备方法与手段.结合应用需要,设计了以微通道板为核心的电子束泵浦结构,并通过实验验证了CsPbBr3纳米晶薄膜在电子束泵浦下的激射效果,分析了其激射原理与物理现象.最后通过瞬时光泵浦的方法验证了CsPbBr3纳米晶薄膜的瞬时优势.该新型显像薄膜的瞬时探测系统中,不但具有较好的瞬态特性与时间分辨率,而且还可以利用电子束泵浦诱发激射来形成第二级的光放大,进而提升器件的整体探测能力.     

关于拟p-内射模的一些研究

得到了关于拟p-内射模的一些结果,这些结果总结并且推广了p-内射环的一些结果.     

Impact of Modular Architecture on Activity of Glycoside Hydrolase Family 5 Subfamily 8 Mannanases

Glycoside hydrolase family 5 subfamily 8 (GH5_8) mannanases belong to Firmicutes, Actinomycetia, and Proteobacteria. The presence or absence of carbohydrate-binding modules (CBMs) present a striking difference. While various GH5_8 mannanases need a CBM for binding galactomannans, removal of the CBM did not affect activity of some, whereas it in other cases reduced the catalytic efficiency due to increased K_M. Here, monomodular GH5_8 mannanases from Eubacterium siraeum (EsGH5_8) and Xanthomonas citri pv. aurantifolii (XcGH5_8) were produced and characterized to clarify if GH5_8 mannanases from Firmicutes and Proteobacteria without CBM(s) possess distinct properties. EsGH5_8 showed a remarkably high temperature optimum of 55 °C, while XcGH5_8 had an optimum at 30 °C. Both enzymes were highly active on carob galactomannan and konjac glucomannan. Notably, EsGH5_8 was equally active on both substrates, whereas XcGH5_8 preferred galactomannan. The K_M values were comparable with those of catalytic domains of truncated GH5_8s, while the turn-over numbers (k_cat) were in the higher end. Notably, XcGH5_8 bound to but did not degrade insoluble ivory nut mannan. The findings support the hypothesis that GH5_8 mannanases with CBMs target insoluble mannans found in plant cell walls and seeds, while monomodular GH5_8 members have soluble mannans and mannooligosaccharides as primary substrates.     

一类窄带随机激励下的非线性问题的同伦解法

利用同伦映射理论,研究了一类窄带随机激励下的非线性问题,在适当的条件下,较简捷地得到了问题解较高精度的估计式.     

The neighborhood complex of a random graph

For a graph G, the neighborhood complex N[G] is the simplicial complex having all subsets of vertices with a common neighbor as its faces. It is a well-known result of Lovász that if ‖N[G]‖ is k-connected, then the chromatic number of G is at least k+3.We prove that the connectivity of the neighborhood complex of a random graph is tightly concentrated, almost always between 1/2 and 2/3 of the expected clique number. We also show that the number of dimensions of nontrivial homology is almost always small, O(logd), compared to the expected dimension d of the complex itself.     

Randomly generating portfolio-selection covariance matrices with specified distributional characteristics

In portfolio selection, there is often the need for procedures to generate “realistic” covariance matrices for security returns, for example to test and benchmark optimization algorithms. For application in portfolio optimization, such a procedure should allow the entries in the matrices to have distributional characteristics which we would consider “realistic” for security returns. Deriving motivation from the fact that a covariance matrix can be viewed as stemming from a matrix of factor loadings, a procedure is developed for the random generation of covariance matrices (a) whose off-diagonal (covariance) entries possess a pre-specified expected value and standard deviation and (b) whose main diagonal (variance) entries possess a likely different pre-specified expected value and standard deviation. The paper concludes with a discussion about the futility one would likely encounter if one simply tried to invent a valid covariance matrix in the absence of a procedure such as in this paper.