Molecular dynamics of 5-HT1A and 5-HT2A serotonin receptors with methylated buspirone analogues

In the present study experimentally determined ligand selectivity of three methylated buspirone analogues (denoted as MM2, MM5 and P55) towards 5-HT_1A and 5-HT_2A serotonin receptors was theoretically investigated on a molecular level. The relationships between the ligand structure and 5-HT_1A and 5-HT_2A receptor affinities were studied and the results were found to be in agreement with the available site-directed mutagenesis and binding affinity data. Molecular dynamics (MD) simulations of ligand-receptor complexes were performed for each investigated analogue, docked twice into the central cavity of 5-HT_1A/5-HT_2A, each time in a different orientation. Present results were compared with our previous theoretical results, obtained for buspirone and its non-methylated analogues. It was found that due to the presence of the methyl group in the piperazine ring the ligand position alters and the structure of the ligand-receptor complex is modified. Further, the positions of derivatives with pyrimidinyl aromatic moiety and quinolinyl moiety are significantly different at the 5-HT_2A receptor. Thus, methylation of such derivatives alters the 3D structures of ligand-receptor complexes in different ways. The ligand-induced changes of the receptor structures were also analysed. The obtained results suggest, that helical domains of both receptors have different dynamical behaviour. Moreover, both location and topography of putative binding sites for buspirone analogues are different at 5-HT_1A and 5-HT_2A receptors.     

Fragment charge correlations and spinodal decomposition in finite nuclear systems

Enhanced production of events with almost equal-sized fragments is experimentally revealed by charge correlations in the multifragmentation of a finite nuclear system selected in ¹²⁹Xe central collisions on ^nat Sn. The evolution of their weight with the incident energy: 32, 39, 45, 50 AMeV, is measured. Dynamical stochastic mean-field simulations performed at 32 AMeV, in which spinodal instabilities are responsible for multifragmentation, exhibit a similar enhancement of this kind of events. The above experimental observation evidences the spinodal decomposition of hot finite nuclear matter as the origin of multifragmentation in the Fermi energy regime.Received: 22 November 2002, Revised: 22 April 2003, Published online: 30 September 2003PACS: 25.70.Pq Multifragment emission and correlations - 24.60.Ky Fluctuation phenomenaG. Tabacaru: Present address: Cyclotron Institute, Texas A&M University, College station, Texas 77845, USA.N. Le Neindre: Permanent address: Institut de Physique Nucléaire, IN2P3-CNRS, F-91406 Orsay cedex, France.     

Charge density: A probe for the nuclear interaction in microscopic transport models

The transport properties of the ³⁶Ar +⁵⁸Ni system at measured with the INDRA array, are studied within the BNV kinetic equation. A general protocol of comparison between the N-body experimental fragment information and the one-body distribution function is developed using global variables, with a special focus on charge density. This procedure avoids any definition of sources and any use of an afterburner in the simulation. We shall discuss the feasibility of such an approach and the distortions induced by the finite detection efficiency and the completeness requirements of the data selection. The sensitivity of the different global observables to the macroscopic parameters of the effective nuclear interaction will be studied in detail.Received: 21 January 2003, Published online: 5 August 2003PACS: 25.70.-z Low and intermediate energy heavy-ion reactions - 24.10.-i Nuclear reaction models and methodsN. Le Neindre: Permanent address: Institut de Physique Nuclaire, IN2P3-CNRS, F-91406 Orsay cedex, France.     

On function and operator modules

Let be a unital Banach algebra. We give a characterization of the left Banach -modules for which there exists a commutative unital -algebra , a linear isometry , and a contractive unital homomorphism such that for any . We then deduce a ``commutative" version of the Christensen-Effros-Sinclair characterization of operator bimodules. In the last section of the paper, we prove a -version of the latter characterization, which generalizes some previous work of Effros and Ruan.

     

Halo structure of (14)Be

The two-neutron halo nucleus (14)Be has been investigated in a kinematically complete measurement of the fragments ((12)Be and neutrons) produced in dissociation at 35 MeV/nucleon on C and Pb targets. Two-neutron removal cross sections, neutron angular distributions, and invariant mass spectra were measured, and the contributions from electromagnetic dissociation (EMD) were deduced. Comparison with three-body model calculations suggests that the halo wave function contains a large nu(2s(1/2))(2) admixture. The EMD invariant mass spectrum exhibited enhanced strength near threshold consistent with a nonresonant soft-dipole excitation.     

Quantitative measurement of low propagation losses at 1.55 mum on planar photonic crystal waveguides

The Fabry-Perot resonance technique has been used to determine the propagation losses of planar photonic crystal (PC) waveguides. The structures are patterned into a GaInAsP confining layer on an InP substrate. Losses as low as 11 dB/mm have been measured on a guiding structure with three missing rows. The influence of the PC guide width and air-filling factor is demonstrated.     

Origin of constant loss in ionic conductors

We have analyzed the constant loss contribution to the ac conductivity in the frequency range 10 Hz-1 MHz and temperatures down to 8 K, for two Li ionic conductors, one crystalline (Li(0.18)La(0.61)TiO(3)) and the other glassy (61SiO(2);35Li(2)O.3Al(2)O3.P(2)O(5)). As temperature is increased a crossover is observed from a nearly constant loss to a fractional power law frequency dependence of the ac conductivity. At any fixed frequency omega, this crossover occurs at a temperature T such that omega approximately nu(0)exp(-E(m)/k(B)T), where nu(0) is the attempt frequency and E(m) is identified with the barrier for Li+ ions to leave their wells.     

Rabi-Lorentzian profile of an atomic resonance obtained with Gaussian beams

We demonstrate that the interaction between atoms and a Gaussian beam changes the Lorentzian resonance into a so-called Rabi-Lorentzian resonance profile. The existence of such profiles is experimentally evidenced in a dark resonance situation for metastable (4) He, in the absence of any external perturbation. A topological mechanism is shown theoretically to account for the measured profiles. We observe a 3% systematic residual with respect to a pure Lorentzian profile, which could play a role in the search of high precision in the measurement of fundamental constants.     

Critical-point phase separation in laser ablation of conductors

Laser ablation due to an ultrashort laser pulse on a massive aluminum target was investigated by means of a one-dimensional fluid code. Clear separation between the ablated matter and the unablated target is seen to occur through spinodal decomposition involving thermodynamic instabilities near the critical point of aluminum. The code also shows that the end of the ablation process is preceded by the ejection of droplets, which form about 15% of the total ejected mass.