新开花粉蛋白的盐酸胍去折叠过程

本文利用荧光光谱和园二色光谱了新开花粉蛋白的盐酸胍去折叠过程。结果显示：新开花粉蛋白的盐酸胍去折叠是一个只包含天然蛋白和变性终态的二态过程,与已经报道的天花粉蛋白的盐酸胍去折叠的过程不同。     

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.     

Review of nanofluids for heat transfer applications

Research on nanofluids has progressed rapidly since its enhanced thermal conductivity was first repotted about a decade ago,though much controversy and inconsistency have been reported,and insufficient understanding of the formulation and mechanism of nanofluids further limits their applications.This work presents a critical review of research on heat transfer applications of nanofluids with the aim of identifying the limiting factors so as to push forward their further development.     

Finite electric field valence-shell calculations of molecular hyperpolarizabilities

Using the Finite Electric Field CNDO/II method discussed previously (Chem. Physics Letters 5, 507, (1970)), components of the first hyperpolarizability tensor _ijk are calculated for a series of linear molecules, for H₂O and NH₃ and for methane and its fluorinated derivatives. These are compared, where possible, with results of previous calculations and with experimental results.

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Zusammenfassung Mit Hilfe der zuvor diskutierten CNDO/II-Methode, bei der endliche Werte des störenden elektrischen Feldes Verwendung finden (Chem. Physics Letters 5, 507 (1970)), werden die Komponenten des ersten Hyperpolarisierbarkeitstensors _ijk für eine Reihe von linearen Molekülen, für H₂O, NH₃ und für Methan und seine fluorierten Derivate berechnet. Soweit möglich, werden die Ergebnisse mit früheren Rechnungen und experimentellen Werten verglichen.

     

CD40mAb adjuvant induces a rapid antibody response that may be beneficial in post-exposure prophylaxis

Active vaccination can be effective as a post-exposure prophylaxis, but the rapidity of the immune response induced, relative to the incubation time of the pathogen, is critical. We show here that CD40mAb conjugated to antigen induces a more rapid specific antibody response than currently used immunological adjuvants, alum and monophosphoryl lipid A™.     

Density-functional geometry optimization of the 150,000-atom photosystem-I trimer

We present a linear-scaling method based on the use of density-functional theory (DFT) for the system-wide optimization of x-ray structural coordinates and apply it to optimize the 150,000 atoms of the photosystem-I (PS-I) trimer. The method is based on repetitive applications of a multilevel ONIOM procedure using the PW916-31G(d) DFT calculations for the high level and PM3 for the lower level; this method treats all atoms in the structure equivalently, a structure in which the majority of the atoms can be considered as part of some internal "active site." To obtain a realistic single structure, some changes to the original protein model were necessary but these are kept to a minimum in order that the optimized structure most closely resembles the original x-ray one. Optimization has profound effects on the perceived electronic properties of the cofactors, with, e.g., optimization lowering the internal energy of the chlorophylls by on average 53 kcal mol(-1) and eliminates the enormous 115 kcal mol(-1) energy spread depicted by the original x-ray heavy-atom coordinates. A highly precise structure for PS-I results that is suitable for analysis of device function. Significant qualitative features of the structure are also improved such as correction of an error in the stereochemistry of one of the chlorophylls in the "special pair" of the reaction center, as well as the replacement of a water molecule with a metal cation in a critical region on the C3 axis. The method also reveals other unusual features of the structure, leading both to suggestions concerning device functionality and possible mutations between gene sequencing and x-ray structure determination. The optimization scheme is thus shown to augment the molecular modeling schemes that are currently used to add medium-resolution structural information to the raw scattering data in order to obtain atomically resolved structures. System-wide optimization is now a feasible process and its use within protein x-ray data refinement should be considered.     

The role of tunnelling in light atom diffusion in metals: A comparison of resonant and non-resonant theoretical approaches

We are concerned here with the question of the applicability of resonant (energy splitting) and nonresonant (transmission coefficient) tunnelling theories to the problem of symmetric double well transfer. We apply a recently developed method of the former type, the Generalized Method of Beats (GMOB), to the calculation of interstitial hydrogen and deuterium diffusion in the metals niobium, vanadium and palladium and compare our results to both experiment and earlier calculations using a nonresonant theory. Both theories can be parametrised so as to fit approximately the experimental temperature dependence of the diffusion coefficients, but the parameters differ markedly. For fixed barrier height, the mean jump distance needed to fit a given rate using the resonant theory is jump distance in the resonant approach is 2.0 Å, which is close to an experimental value; in a nonresonant approach by Weiner a very much smaller distance, 1.166 Å, was required. It is noted, however, that the appropriateness of the underlying model assumptions to the interpretation of hydrogen/deuterium migration dynamics in metal requires further investigation.     

UV Subshell photoionisation cross-section of atomic Zn,Cd, and Hg: Experiment and theory

Partial photoionisation cross-sections have been measured at photon wavelengths of 584, 304, 256 and 243 Å for the valence d and s shells of zinc, cadmium and mercury atoms. These cross-sections have also been calculated using the GIPM, a simple one-electron method which obtains the final-state potential by an inversion of the Schrödinger equation for the initial orbital of the photoelectron in the Hartree-Fock wave function. Comparison shows good qualitative agreement between theory and experiment. The quantitative agreement is typically within a factor of 2. Angular asymmetry parameters have also been calculated and the branching ratio for the splitting of the d-subshell cross-section into ²D_{$\text{5}\text{2}$} and ²D_{$\text{3}\text{2}$} contributions has been measured.