Molecular Dynamics Simulation of Temperature-dependent Flexibility of Thermophilic Xylose Isomerase

构建了嗜热栖热菌木糖异构酶与底物木糖的复合物模型,并运用NAMD2.5软件对其在300 和360 K下进行了10 ns的分子动力学模拟. 对该酶的回旋半径、亚基间相互作用及残基柔性进行了计算与统计分析,确定了该酶在360 K时柔性残基及区域. 研究发现与300 K相比,360 K时木糖异构酶中B-因子增幅较大的残基主要可分为两组：一组位于催化结构域,是由残基55～80组成的helex-loop-helix区域,另一组位于其亚基界面上. 研究表明高温下该酶催化结构域回旋半径增加,可能加速了活性中心的运动从而有利于D-木糖的异构化反应.在360 K时亚基界面上减少了8个氢键和5个离子对,这可能也是高温下其整体结构刚性下降并且活性升高的主要原因,该结果也对文献报道的该酶E372G突变体冷适应的实验现象进行了解释. 研究结果揭示了嗜热栖热菌木糖异构酶温度和结构柔性之间的关系.     

Bondi-Sachs metrics and photon rockets

We study the Bondi-Sachs rockets with nonzero cosmological constant. We observe that the acceleration of the systems arises naturally in the asymptotic symmetries of (anti-) de Sitter spacetimes. Assuming the validity of the concepts of energy and mass previously introduced in asymptotically flat spacetimes, we find that the emission of pure radiation energy balances the loss of the Bondi mass in certain special families of the Bondi-Sachs rockets, so in these there is no gravitational radiation.     

Biocompatible poly(ethylene glycol)‐poly(γ‐cholesterol‐L‐glutamate) copolymers: Synthesis,characterization, and in vitro studies

A novel amphiphilic poly(ethylene glycol)‐block‐poly(γ‐cholesterol‐L ‐glutamate) (mPEG–PCHLG) diblock copolymer has been synthesized. The mPEG–PCHLG copolymer has good biocompatibility and low toxicity. The mPEG–PCHLG copolymers could aggregate into nanoparticles with PCHLG blocks as the hydrophobic core and PEG blocks as the hydrophilic shell through emulsion solvent evaporation method. The copolymers were characterized by nuclear magnetic resonance spectroscopy, mass spectrum, Fourier transform infrared spectroscopy, and gel permeation chromatography. The particle sizes, size distributions, and zeta potentials of nanoparticles can also be determined by dynamic light scattering and transmission electron microscopy. This work provides a new and facile approach to prepare amphiphilic block copolymer nanoparticles with controllable performances. This novel copolymer may have potential applications in drug delivery and bioimaging applications.© 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012     

Experimental and numerical studies of noise-induced coherent patterns in a subexcitable system

A subexcitable medium of Belousov-Zhabotinsky (BZ) reaction subjected to external Gaussian white noise is studied in experiments and numerical simulations. We observe that at an optimal level of noise the wave sources of excited traveling waves become synchronous, as though there exists a long distance spatial correlation. The synchronous behavior fades if the noise level becomes larger or smaller. Numerical simulations confirm the experimental findings, and point out that the best synchronous behavior takes place when the signal-to-noise ratio of waves becomes largest.     

HAMILTONIAN SYSTEM AND SIMPLETIC GEOMETRY IN MECHANICS OF COMPOSITE MATERIALS (Ⅱ)——PLANE STRESS PROBLEM

Fundamental theory presented in Part (I)^[8] is used to analyze anisotropic plane stress problems. First we construct the generalized variational principle to enter Hamiltonian system and get Hamiltonian differential operator matrix; then we solve eigen problem; finally, we present the process of obtaining analytical solutions and semi-analytical solutions for anisotropic plane stress problems on rectangular area.     

Frequency-locking phenomena of propagating wave fronts in reaction-diffusion systems

We observe N:(N-1)(N>/=2) frequency-locking phenomena of propagating wave fronts when increasing the light intensity in a spatially extended system. The experiments were carried out using the light-sensitive form of the Belousov-Zhabotinsky reaction with Ru(bpy)(2+)3 as a catalyst. By constructing a mapping function, the characteristic devil's staircase can be reproduced when plotting wave period versus light intensity, in agreement with the experimental data.     

Wave grouping of a meandering spiral induced by Doppler effects and oscillatory dispersion

A new type of meandering spiral pattern, in which the dense waves form groups while the sparse waves keep evenly spaced, is observed in a spatial open reactor using a ferroin-catalyzed Belousov-Zhabotinsky reaction. Such a phenomenon is related to both the Doppler effect of a meandering spiral and the oscillatory dispersion relation of the system. Simulation in the two-dimensional Oregonator reaction-diffusion model with an oscillatory dispersion relation gives very similar results.     

Ion soft-landing into liquids: Protein identification,separation, and purification with retention of biological activity

Protein ions, after mass spectrometric separation, can be soft-landed into liquid surfaces with preservation of their native structures. Retention of biological activity is strongly favored in glycerol-based surfaces but not in self-assembled monolayer solid surfaces. Soft-landing efficiency for multiply-charged hexokinase ions was found to be some four times higher for a glycerol/fructose liquid surface than for a fluorinated self-assembled monolayer surface. Soft-landing into liquid surfaces is also shown to allow (1) protein purification, (2) on-surface identification of the soft-landed material using MALDI, and (3) protein identification by in-surface tryptic digestion. Pure lysozyme was successfully isolated from different mixtures including an oxidized, partially decomposed batch of the protein and a partial tryptic digest. Liquid glycerol/carbohydrate mixtures could be used directly to record MALDI spectra on the soft-landed compounds provided they were fortified in advance with traditional MALDI matrices such as p-nitroaniline and alpha-cyano-4-hydroxycinnamic acid. Various proteins were soft-landed and detected on-target using these types of liquid surface. Soft-landing of multiply-charged lysozyme ions onto fluorinated self-assembled monolayer surfaces was found to occur with a limited amount of neutralization, and trapped multiply-charged ions could be desorbed from the surface by laser desorption. Initial data is shown for a new approach to protein identification that combines top-down and bottom-up approaches by utilizing protein ion soft-landing from a protein mixture, followed by tryptic digestion of the landed material and detection of characteristic tryptic fragments by MALDI.     

Two-loop renormalization group equations in the standard model

Two-loop renormalization group equations in the standard model are recalculated. A new coefficient is found in the beta function of the quartic coupling and a class of gauge invariants is found to be absent in the beta functions of hadronic Yukawa couplings. The two-loop beta function of the Higgs mass parameter is presented in complete form.