Chromatographic separation simulation of metal‐chelating peptides from surface plasmon resonance binding parameters

Some metal‐chelating peptides have antioxidant properties, with potential nutrition, health, and cosmetics applications. This study aimed to simulate their separation on immobilized metal ion affinity chromatography from their affinity constant for immobilized metal ion determined in surface plasmon resonance, both technics are based on peptide‐metal ion interactions. In our approach, first, the affinity constant of synthetic peptides was determined by surface plasmon resonance and used as input data to numerically simulate the chromatographic separation with a transport‐dispersive model based on Langmuir adsorption isotherm. Then, chromatographic separation was applied on the same peptides to determine their retention time and compare this experimental t_R with the simulated t_R obtained from simulation from surface plasmon resonance data. For the investigated peptides, the relative values of t_R were comparable. Hence, our study demonstrated the pertinence of such numerical simulation correlating immobilized metal ion affinity chromatography and surface plasmon resonance.     

Structural deformation monitored by vibrational properties and orbital modeling in (Pb,Sm)TiO3 systems

Pb_1−xSm_xTiO₃ (PST) powders with x varying from 0 to 0.1 were obtained by the polymeric precursor method, a soft chemical route. The vibrational properties relating tetragonal to pseudo-cubic phase transition were studied by Raman spectroscopy. The results obtained showed that the phase transition is extremely dependent upon the samarium content and presents a diffuse behavior. Monitoring of the oxygen 2p and titanium 3d orbitals was performed by the periodic mechanical quantum method, revealing the changes that occur with the distribution and contribution of the hybrid orbitals due to the samarium influence.     

Dynamics of entanglement transfer from radiation modes to localized qubits

We address the dynamics of entanglement transfer from two radiation modes to a pair of localized qubits implemented as atoms flying through or trapped in separated cavities. We first generalize previous results to include radiation in entangled mixed states and to describe the effect of cavity mirror transmittance. Then we investigate the transfer process by Monte Carlo Wave Function approach, which allows us to solve the whole system dynamics including cavity mode and atomic decays. We focus on flying modes prepared in coherently correlated states and we find realistic conditions for efficient entanglement transfer out of the weak and strong coupling regimes in the perspective of quantum memories realization.     

Surface topology investigation for ancient coinage assessment using optical interferometry

In order to demonstrate the capabilities of white-light interferometry depth profiling (WLI-DP) for ancient coinage assessment, we investigated a series of notorious 1786 gold coins, bearing Louis XVIs horned effigy, and allegedly minted in Strasbourg. Scanning electron microscopy as well as WLI-DP observations unambiguously indicate that both previously differentiated single- and double-horned varieties originated from a unique minting tool. Moreover, from topological measurements, we infer that single-horned coins, rather than wearing out into double-horned coins, proceeded from the latter variety during minting by progressive failure of an already altered die. Whereas present observations do not exclude initial forgery, they suggest that protrusions resulted from progressive incidental in-service die deterioration. PACS 81.70.Fy; 07.60.Ly; 61.16.Bg; 81.40.Pq     

Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods

Summary Methylphenidate (MP) binds to the cocaine binding site on the dopamine transporter and inhibits reuptake of dopamine, but does not appear to have the same abuse potential as cocaine. This study, part of a comprehensive effort to identify a drug treatment for cocaine abuse, investigates the effect of choice of calculation technique and of solvent model on the conformational potential energy surface (PES) of MP and a rigid methylphenidate (RMP) analogue which exhibits the same dopamine transporter binding affinity as MP. Conformational analysis was carried out by the AM1 and AM1/SM5.4 semiempirical molecular orbital methods, a molecular mechanics method (Tripos force field with the dielectric set equal to that of vacuum or water) and the HF/6-31G* molecular orbital method in vacuum phase. Although all three methods differ somewhat in the local details of the PES, the general trends are the same for neutral and protonated MP. In vacuum phase, protonation has a distinctive effect in decreasing the regions of space available to the local conformational minima. Solvent has little effect on the PES of the neutral molecule and tends to stabilize the protonated species. The random search (RS) conformational analysis technique using the Tripos force field was found to be capable of locating the minima found by the molecular orbital methods using systematic grid search. This suggests that the RS/Tripos force field/vacuum phase protocol is a reasonable choice for locating the local minima of MP. However, the Tripos force field gave significantly larger phenyl ring rotational barriers than the molecular orbital methods for MP and RMP. For both the neutral and protonated cases, all three methods found the phenyl ring rotational barriers for the RMP conformers/invertamers (denoted as cte, tte, and cta) to be: cte, tte> MP > cta. Solvation has negligible effect on the phenyl ring rotational barrier of RMP. The B3LYP/6-31G* density functional method was used to calculate the phenyl ring rotational barrier for neutral MP and gave results very similar to those of the HF/6-31G* method.     

Ester derivatives of hexahomotrioxacalix[3]naphthalenes: conformational and binding properties with alkali metal cations

The syntheses of the triesters formed between ethyl bromoacetate and hexahomotrioxacalix[3]naphthalene 8, and its tert-butyl analogue 11, are described. Depending on the conditions employed, cone or partial cone conformers are produced. The conformations appear to have some influence on their complexation in neutral medium, with alkali metal cations. The X-ray structure of the partial cone triester 10 is presented.     

New investigation of the decay of the high-spin isomer in 151Er

The decay of the T _1/2 = 420 ns isomer in ¹⁵¹Er has been reinvestigated. The multipolarities of the decaying transitions have been established by measuring the electron conversion coefficients. An I ^π = 67/2⁻ assignment is proposed for this isomer with a π[h ₁₁^2/4 d ₃^2/1 d ₅^2/−1]⊗ν[f _7/2 h _9/2 h ₁₁^2/−1] configuration.