Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy - Observation of a candidate promoting vibration

We have used femtosecond pump-probe spectroscopy (FPPS) to study the FeMo-cofactor within the nitrogenase (N2ase) MoFe protein from Azotobacter vinelandii. A sub-20-fs visible laser pulse was used to pump the sample to an excited electronic state, and a second sub-10-fs pulse was used to probe changes in transmission as a function of probe wavelength and delay time. The excited protein relaxes to the ground state with a ~1.2ps time constant. With the short laser pulse we coherently excited the vibrational modes associated with the FeMo-cofactor active site, which are then observed in the time domain. Superimposed on the relaxation dynamics, we distinguished a variety of oscillation frequencies with the strongest band peaks at ~84, 116, 189, and 226cm(-1). Comparison with data from nuclear resonance vibrational spectroscopy (NRVS) shows that the latter pair of signals comes predominantly from the FeMo-cofactor. The frequencies obtained from the FPPS experiment were interpreted with normal mode calculations using both an empirical force field (EFF) and density functional theory (DFT). The FPPS data were also compared with the first reported resonance Raman (RR) spectrum of the N2ase MoFe protein. This approach allows us to outline and assign vibrational modes having relevance to the catalytic activity of N2ase. In particular, the 226cm(-1) band is assigned as a potential 'promoting vibration' in the H-atom transfer (or proton-coupled electron transfer) processes that are an essential feature of N2ase catalysis. The results demonstrate that high-quality room-temperature solution data can be obtained on the MoFe protein by the FPPS technique and that these data provide added insight to the motions and possible operation of this protein and its catalytic prosthetic group

Curvature effects on the surface thickness and tension at the free interface of 4^4He systems

The thickness $W$ and the surface energy $\sigma_A$ at the free interface of superfluid $^4$He are studied. Results of calculations carried out by using density functionals for cylindrical and spherical systems are presented in a unified way, including a comparison with the behavior of planar slabs. It is found that for large species $W$ is independent of the geometry. The obtained values of $W$ are compared with prior theoretical results and experimental data. Experimental data favor results evaluated by adopting finite range approaches. The behavior of $\sigma_A$ and $W \sigma_A$ exhibit overshoots similar to that found previously for the central density, the trend of these observables towards their asymptotic values is examined.Comment: 35 pages, TeX, 5 figures, definitive versio

Spinless bosons embedded in a vector Duffin-Kemmer-Petiau oscillator

Some properties of minimal and nonminimal vector interactions in the Duffin-Kemmer-Petiau (DKP) formalism are discussed. The conservation of the total angular momentum for spherically symmetric nonminimal potentials is derived from its commutation properties with each term of the DKP equation and the proper boundary conditions on the spinors are imposed. It is shown that the space component of the nonminimal vector potential plays a crucial role for the confinement of bosons. The exact solutions for the vector DKP oscillator (nonminimal vector coupling with a linear potential which exhibits an equally spaced energy spectrum in the weak-coupling limit) for spin-0 bosons are presented in a closed form and it is shown that the spectrum exhibits an accidental degeneracy

Charging Station Optimization Project Based on the Matrix Flexible Charging Reactor

In accordance with the Principle of "scientific planning, moderate advancement, rational layout, and classification implementation", the genetic algorithm based on real coding will be improved in this paper for the "Hard to Charge" problem of electric vehicles and urban bus replacement project. Aiming at minimum construction, operation and maintenance, network loss, queuing and other costs, a model is established and an innovative layout of electric bus charging facilities based on Matrix Flexible Charging Reactors is proposed to make full use of resources and improve the "Hard to Charge" situation. Taking Zhuhai as an example, by predicting the number of electric buses in Zhuhai in the planning year, the different locations and capacities of the bus charging stations with smaller average annual comprehensive cost in the regions are realized. And the comprehensive cost of the charging station with Matrix Flexible Charging Reactors as the construction subject is compared with the charging piles’. The analysis shows that this optimization proposal can better meet the future charging demand of urban electric buses, and proves that the charging station with Matrix Flexible Charging Reactors as the main subject of construction is more cost-effective. It provides new ideas for charging facilities planning in other cities, which is conducive to creating a healthier and more orderly environment for electric vehicle charging facilities industry

Identification of high‐dimensional omics‐derived predictors for tumor growth dynamics using machine learning and pharmacometric modeling

Analytical BioScience

Fermionic SK-models with Hubbard interaction: Magnetism and electronic structure

Models with range-free frustrated Ising spin- and Hubbard interaction are treated exactly by means of the discrete time slicing method. Critical and tricritical points, correlations, and the fermion propagator, are derived as a function of temperature T, chemical potential \mu, Hubbard coupling U, and spin glass energy J. The phase diagram is obtained. Replica symmetry breaking (RSB)-effects are evaluated up to four-step order (4RSB). The use of exact relations together with the 4RSB-solutions allow to model exact solutions by interpolation. For T=0, our numerical results provide strong evidence that the exact density of states in the spin glass pseudogap regime obeys \rho(E)=const |E-E_F| for energies close to the Fermi level. Rapid convergence of \rho'(E_F) under increasing order of RSB is observed. The leading term resembles the Efros-Shklovskii Coulomb pseudogap of localized disordered fermionic systems in 2D. Beyond half filling we obtain a quadratic dependence of the fermion filling factor on the chemical potential. We find a half filling transition between a phase for U>\mu, where the Fermi level lies inside the Hubbard gap, into a phase where \mu(>U) is located at the center of the upper spin glass pseudogap (SG-gap). For \mu>U the Hubbard gap combines with the lower one of two SG-gaps (phase I), while for \mu<U it joins the sole SG-gap of the half-filling regime (phase II). We predict scaling behaviour at the continuous half filling transition. Implications of the half-filling transition between the deeper insulating phase II and phase I for delocalization due to hopping processes in itinerant model extensions are discussed and metal-insulator transition scenarios described.Comment: 29 pages, 26 Figures, 4 jpeg- and 3 gif-Fig-files include

Study of Bc --> J/psi pi, etac pi decays with perturbative QCD approach

The Bc --> J/psi pi, etac pi decays are studied with the perturbative QCD approach. It is found that form factors and branching ratios are sensitive to the parameters w, v, f_J/psi and f_etac, where w and v are the parameters of the charmonium wave functions for Coulomb potential and harmonic oscillator potential, respectively, f_J/psi and f_etac are the decay constants of the J/psi and etac mesons, respectively. The large branching ratios and the clear signals of the final states make the Bc --> J/psi pi, etac pi decays to be the prospective channels for measurements at the hadron collidersComment: 21 pages, revtex

A tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: the structure of PbZr(0.52)Ti(0.48)O3

The perovskite-like ferroelectric system PbZr(1-x)Ti(x)O3 (PZT) has a nearly vertical morphotropic phase boundary (MPB) around x=0.45-0.50. Recent synchrotron x-ray powder diffraction measurements by Noheda et al. [Appl. Phys. Lett. 74, 2059 (1999)] have revealed a new monoclinic phase between the previously-established tetragonal and rhombohedral regions. In the present work we describe a Rietveld analysis of the detailed structure of the tetragonal and monoclinic PZT phases on a sample with x= 0.48 for which the lattice parameters are respectively: at= 4.044 A, ct= 4.138 A, at 325 K, and am= 5.721 A, bm= 5.708 A, cm= 4.138 A, beta= 90.496 deg., at 20K. In the tetragonal phase the shifts of the atoms along the polar [001] direction are similar to those in PbTiO3 but the refinement indicates that there are, in addition, local disordered shifts of the Pb atoms of ~0.2 A perpendicular to the polar axis.. The monoclinic structure can be viewed as a condensation along one of the directions of the local displacements present in the tetragonal phase. It equally well corresponds to a freezing-out of the local displacements along one of the directions recently reported by Corker et al.[J. Phys. Condens. Matter 10, 6251 (1998)] for rhombohedral PZT. The monoclinic structure therefore provides a microscopic picture of the MPB region in which one of the "locally" monoclinic phases in the "average" rhombohedral or tetragonal structures freezes out, and thus represents a bridge between these two phases.Comment: REVTeX, 7 figures. Modifications after referee's suggestion: new figure (figure 5), comments in 2nd para. (Sect.III) and in 2nd & 3rd para. (Sect. IV-a), in the abstract: "...of ~0.2 A perpendicular to the polar axis.

Structural and dynamical properties of superfluid helium: a density functional approach

We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of superfluid helium in various geometries. The equilibrium properties of the free surface, droplets and films at zero temperature are calculated. Our predictions agree closely to the results of ab initio Monte Carlo calculations, when available. The introduction of a phenomenological velocity dependent interaction, which accounts for backflow effects, is discussed. The spectrum of the elementary excitations of the free surface and films is studied.Comment: 37 pages, REVTeX 3.0, figures on request at [email protected]

Dark Energy and Neutrino CPT Violation

In this paper we study the dynamical CPT violation in the neutrino sector induced by the dark energy of the Universe. Specifically we consider a dark energy model where the dark energy scalar derivatively interacts with the right-handed neutrinos. This type of derivative coupling leads to a cosmological CPT violation during the evolution of the background field of the dark energy. We calculate the induced CPT violation of left-handed neutrinos and find the CPT violation produced in this way is consistent with the present experimental limit and sensitive to the future neutrino oscillation experiments, such as the neutrino factory.Comment: 10 pages, 2 figures. Typos corrected and references added. To be published in EPJ