The dynamics of solvation of an electron in the image potential state by a layer of polar adsorbates

Recently, ultrafast two-photon photoemission has been used to study electron solvation at a two-dimensional metal/polar adsorbate interfaces [A. Miller , Science 297, 1163 (2002)]. The electron is bound to the surface by the image interaction. Earlier we have suggested a theoretical description of the states of the electron interacting with a two-dimensional layer of the polar adsorbate [K. L. Sebastian , J. Chem. Phys. 119, 10350 (2003)]. In this paper we have analyzed the dynamics of electron solvation, assuming a trial wave function for the electron and the solvent polarization and then using the Dirac-Frenkel variational method to determine it. The electron is initially photoexcited to a delocalized state, which has a finite but large size, and causes the polar molecules to reorient. This reorientation acts back on the electron and causes its wave function to shrink, which will cause further reorientation of the polar molecules, and the process continues until the electron gets self-trapped. For reasonable values for the parameters, we are able to obtain fair agreement with the experimental observations. (c) 2005 American Institute of Physics.

Svetlichny's inequality and genuine tripartite nonlocality in three-qubit pure states

The violation of the Svetlichny's inequality (SI) [Phys. Rev. D 35, 3066 (1987)] is sufficient but not necessary for genuine tripartite nonlocal correlations. Here we quantify the relationship between tripartite entanglement and the maximum expectation value of the Svetlichny operator (which is bounded from above by the inequality) for the two inequivalent subclasses of pure three-qubit states: the Greenberger-Horne-Zeilinger (GHZ) class and the W class. We show that the maximum for the GHZ-class states reduces to Mermin's inequality [Phys. Rev. Lett. 65, 1838 (1990)] modulo a constant factor, and although it is a function of the three tangle and the residual concurrence, large numbers of states do not violate the inequality. We further show that by design SI is more suitable as a measure of genuine tripartite nonlocality between the three qubits in the W-class states,and the maximum is a certain function of the bipartite entanglement (the concurrence) of the three reduced states, and only when their sum attains a certain threshold value do they violate the inequality.

Non-destructive discrimination of Bell states by NMR using a single ancilla qubit

Discrimination of Bell states plays an important role in a number of quantum computational protocols such as teleportation and secret sharing. However, most of the protocols dealing with Bell state discrimination in the literature either involve performing correlated measurements or destroying the entanglement of the system. Here, we demonstrate an NMR-based experimental realization of a protocol for Bell state discrimination, following a scheme proposed by Gupta et al (quant-ph/0504183v1, 23 April 2005), which does not destroy the Bell state under consideration. Using the proposed protocol, one can deterministically distinguish the Bell states, without performing a measurement using the entangled basis. State discrimination is performed through two independent measurements on one ancilla qubit, which leaves the Bell states unchanged.

Structures of apo and GTP-bound molybdenum cofactor biosynthesis protein MoaC from Thermus thermophilus HB8

The first step in the molybdenum cofactor (Moco) biosynthesis pathway involves the conversion of guanosine triphosphate (GTP) to precursor Z by two proteins (MoaA and MoaC). MoaA belongs to the S-adenosylmethioninedependent radical enzyme superfamily and is believed to generate protein and/or substrate radicals by reductive cleavage of S-adenosylmethionine using an Fe-S cluster. MoaC has been suggested to catalyze the release of pyrophosphate and the formation of the cyclic phosphate of precursor Z. However, structural evidence showing the binding of a substrate-like molecule to MoaC is not available. Here, apo and GTP-bound crystal structures of MoaC from Thermus thermophilus HB8 are reported. Furthermore, isothermal titration calorimetry experiments have been carried out in order to obtain thermodynamic parameters for the protein-ligand interactions. In addition, molecular-dynamics (MD) simulations have been carried out on the protein-ligand complex of known structure and on models of relevant complexes for which X-ray structures are not available. The biophysical, structural and MD results reveal the residues that are involved in substrate binding and help in speculating upon a possible mechanism.

Worst inputs and a bound on the highest peak statistics of a class of non-linear systems

A method is developed by which the input leading to the highest possible response in an interval of time can be determined for a class of non-linear systems. The input, if deterministic, is constrained to have a known finite energy (or norm) in the interval under consideration. In the case of random inputs, the energy is constrained to have a known probability distribution function. The approach has applications when a system has to be put to maximum advantage by getting the largest possible output or when a system has to be designed to the highest maximum response with only the input energy or the energy distribution known. The method is also useful in arriving at a bound on the highest peak distribution of the response, when the excitation is a known random process.As an illustration the Duffing oscillator has been analysed and some numerical results have also been presented.

Excited-state structures of molecules with nearby electronic states

Vibronic coupling among the nearby excited electronic states via the in-plane and the out-of-plane nuclear motions is examined in benzene, pyrazine, formaldehyde and thioformaldehyde. Results reveal that in benzene the structure distorts via the most active nuclear bending (planar) motion while in the other molecules the structures distort through an out-of-plane bending motion in their respective lowest excited states.

Observation of a large coupling of a bound dihydrogen ligand to phosphorus ligands in trans-[(dppe)(2)Ru(eta(2)-H-2) (PF(OMe)(2))][BF4](2) complex

A new dicationic dihydrogen complex of the type trans-[(dppe)(2)Ru(eta (2)-H-2)(PF(OMe)(2))]BF4](2) has been prepared and characterized. A large coupling of about 50 Hz between the H-2 and trans-phosphorus ligand in this complex has been observed.

Bearing capacity of interfering multiple strip footings by using lower bound finite elements limit analysis

The ultimate bearing capacity of a number of multiple strip footings, identically spaced and equally loaded to failure at the same time,is computed by using the lower bound limit analysis in combination with finite elements. The efficiency factor due to the component of soil unit weight, is computed with respect to changes in the clear spacing (xi(gamma)) between the footings. It is noted that the failure load for a footing in the group becomes always greater than that of a single isolated footing. The values of xi(gamma) for the smooth footings are found to be always lower than the rough footings. The values ofxi(gamma) are found to increase continuously with a decrease in the spacing between footings. As compared to the available theoretical and experimental results reported in literature, the present analysis provides generally a little lower values of xi(gamma). (C) 2010 Elsevier Ltd. All rights reserved.

Triangular Ising antiferromagnet in a staggered field

We study the equilibrium properties of the nearest-neighbor Ising antiferromagnet on a triangular lattice in the presence of a staggered field conjugate to one of the degenerate ground states. Using a mapping of the ground states of the model without the staggered field to dimer coverings on the dual lattice, we classify the ground states into sectors specified by the number of "strings." We show that the effect of the staggered field is to generate long-range interactions between strings. In the limiting case of the antiferromagnetic coupling constant J becoming infinitely large, we prove the existence of a phase transition in this system and obtain a finite lower bound for the transition temperature. For finite J, we study the equilibrium properties of the system using Monte Carlo simulations with three different dynamics. We find that in all the three cases, equilibration times for low-field values increase rapidly with system size at low temperatures. Due to this difficulty in equilibrating sufficiently large systems at low temperatures, our finite-size scaling analysis of the numerical results does not permit a definite conclusion about the existence of st phase transition for finite values of J. A surprising feature in the system is the fact that unlike usual glassy systems; a zero-temperature quench almost always leads to the ground state, while a slow cooling does not.

A Ca2+-sensitive cyclic-3',5'-nucleotide phosphodiesterase from sheep lung modulated by a tightly bound endogenous calmodulin.

Highly purified sheep lung cyclic-3',5'-nucleotide phosphodiesterase was sensitive to Ca2+/EGTA but insensitive to exogenous calmodulin. The Ca2+-sensitivity was inhibited by trifluoperazine. Heat-treated enzyme could activate a calmodulin-deficient phosphodiesterase, suggesting the presence of endogenous calmodulin in sheep lung cyclic-3',5'-nucleotide phosphodiesterase, possibly associated with the enzyme in a Ca2+-independent manner.

Completeness of the Coulomb wave functions in quantum mechanics

We give an explicit, direct, and fairly elementary proof that the radial energy eigenfunctions for the hydrogen atom in quantum mechanics, bound and scattering states included, form a complete set. The proof uses only some properties of the confluent hypergeometric functions and the Cauchy residue theorem from analytic function theory; therefore it would form useful supplementary reading for a graduate course on quantum mechanics.

The superfluid as a source of all interactions

The superfluid state of fermion-antifermion fields developed in our previous papers is generalized to include higher orbital and spin states. In addition to single-particle excitations, the system is capable of having real and virtual bound or quasibound composite excitations which are akin to bosons of spinJ P equal to0 �, 1�, 2+, etc. These pseudoscalar, vector, and tensor bosons can be massive or massless and provide the vehicles for strong, electromagnetic, weak, and gravitational interactions. The concept that the basic (unmanifest) fermion-antifermion interaction can lead to a multiplicity of manifest interactions seems to provide a basis for a unified field theory.

Photochemistry of .alpha.,.beta.-unsaturated thiones. Cycloaddition to electron-deficient olefins from higher excited states

Electron-deficient olefins add to thioenone 1 upon m* excitation. Cycloaddition occurs to the thiocarbonyl chromophore preferentially from the less-hindered side to yield thietanes. Thietane formation is stereospecific and regioselective. This addition has been inferred to originate from the second excited singlet, S2(?rx*), state. The exciplex intermediacy has been inferred from the dependence of the fluorescence quenching rate constant on the electron-acceptor properties of the olefin. The observed site specificity and regioselectivity are rationalized on the basis of PMO theory. The observed photochemical behavior of thioenone is different from that of enones.

Chaperone expression profiles correlate with distinct physiological states of Plasmodium falciparum in malaria patients

Background: Molecular chaperones have been shown to be important in the growth of the malaria parasite Plasmodium falciparum and inhibition of chaperone function by pharmacological agents has been shown to abrogate parasite growth. A recent study has demonstrated that clinical isolates of the parasite have distinct physiological states, one of which resembles environmental stress response showing up-regulation of specific molecular chaperones. Methods: Chaperone networks operational in the distinct physiological clusters in clinical malaria parasites were constructed using cytoscape by utilizing their clinical expression profiles. Results: Molecular chaperones show distinct profiles in the previously defined physiologically distinct states. Further, expression profiles of the chaperones from different cellular compartments correlate with specific patient clusters. While cluster 1 parasites, representing a starvation response, show up-regulation of organellar chaperones, cluster 2 parasites, which resemble active growth based on glycolysis, show up-regulation of cytoplasmic chaperones. Interestingly, cytoplasmic Hsp90 and its co-chaperones, previously implicated as drug targets in malaria, cluster in the same group. Detailed analysis of chaperone expression in the patient cluster 2 reveals up-regulation of the entire Hsp90-dependent pro-survival circuitries. In addition, cluster 2 also shows up-regulation of Plasmodium export element (PEXEL)-containing Hsp40s thought to have regulatory and host remodeling roles in the infected erythrocyte. Conclusion: In all, this study demonstrates an intimate involvement of parasite-encoded chaperones, PfHsp90 in particular, in defining pathogenesis of malaria.