The nucleon-nucleon interaction and properties of the nucleon in a πρω\pi\rho\omega soliton model including a dilaton field with anomalous dimension

We investigate an extended chiral soliton model which includes $\pi, \rho, \omega$ and $\sigma$ mesons as explicit degrees of freedom. The Lagrangian incorporates chiral symmetry and broken scale invariance. A scalar-isoscalar meson $\sigma$ is associated with a quarkonium dilaton field with a mass \msig\approx 550 MeV. We show that the scalar field with anomalous dimension slightly changes the static and electromagnetic properties of the nucleon. In contrast, it plays a significant role in nucleon-nucleon dynamics and gives an opportunity to describe well the two-nucleon interaction.Comment: 14 pages, REVTeX, 3 figures (Ps), 83 k

The Influence of 1-Alkanols and External Pressure on the Lateral Pressure Profiles of Lipid Bilayers

AbstractThe suggestion by Robert Cantor, that drug-induced pressure changes in lipid bilayers can change the conformational equilibrium between open and closed states of membrane proteins and thereby cause anesthesia, attracted much attention lately. Here, we studied the effect of both large external pressure and of 1-alkanols of different chain lengths—some of them anesthetics, others not—on the lateral pressure profiles across dimyristoylphosphatidylcholine (DMPC) bilayers by molecular dynamics simulations. For a pure DMPC bilayer, high pressure both reduced and broadened the tension at the interface hydrophobic/hydrophilic and diminished the repulsion between the phospholipid headgroups. Whereas the effect of ethanol on the lateral pressure profile was similar to the effect of a large external pressure on a DMPC bilayer, long-chain 1-alkanols significantly amplified local maxima and minima in the lateral pressure profile. For most 1-alkanols, external pressure had moderate effects and did not reverse the changes 1-alkanols exerted on the pressure profile. Nevertheless, assuming the bent helix model as a simple geometric model for the transmembrane region of a membrane protein, protein conformational equilibria were shifted in opposite directions by addition of 1-alkanols and additional application of external pressure

The impact of celestial pole offset modelling on VLBI UT1 Intensive results

Very Long Baseline Interferometry (VLBI) Intensive sessions are scheduled to provide operational Universal Time (UT1) determinations with low latency. UT1 estimates obtained from these observations heavily depend on the model of the celestial pole motion used during data processing. However, even the most accurate precession-nutation model, IAU 2000/2006, is not accurate enough to realize the full potential of VLBI observations. To achieve the highest possible accuracy in UT1 estimates, a celestial pole offset (CPO), which is the difference between the actual and modelled precession-nutation angles, should be applied. Three CPO models are currently available for users. In this paper, these models have been tested and the differences between UT1 estimates obtained with those models are investigated. It has been shown that neglecting CPO modelling during VLBI UT1 Intensive processing causes systematic errors in UT1 series of up to 20 microarcseconds. It has been also found that using different CPO models causes the differences in UT1 estimates reaching 10 microarcseconds. Obtained results are applicable to the satellite data processing as well.Comment: 8 pp., accepted for publication in Journal of Geodes

Characteristics of Sucrose Transport through the Sucrose-Specific Porin ScrY Studied by Molecular Dynamics Simulations

Sucrose-specific porin (ScrY) is a transmembrane protein that allows for the uptake of sucrose under growth-limiting conditions. The crystal structure of ScrY was resolved before by X-ray crystallography, both in its uncomplexed form and with bound sucrose. However, little is known about the molecular characteristics of the transport mechanism of ScrY. To date, there has not yet been any clear demonstration for sucrose transport through the ScrY.Here, the dynamics of the ScrY trimer embedded in a phospholipid bilayer as well as the characteristics of sucrose translocation were investigated by means of atomistic molecular dynamics (MD) simulations. The potential of mean force (PMF) for sucrose translocation through the pore showed two main energy barriers within the constriction region of ScrY. Energy decomposition allowed to pinpoint three aspartic acids as key residues opposing the passage of sucrose, all located within the L3 loop. Mutation of two aspartic acids to uncharged residues resulted in an accordingly modified electrostatics and decreased PMF barrier. The chosen methodology and results will aid in the design of porins with modified transport specificities

Dynamics and Efficiency of Brownian Rotors

Brownian rotors play an important role in biological systems and in future nano-technological applications. However the mechanisms determining their dynamics, efficiency and performance remain to be characterized. Here the F0 portion of the F-ATP synthase is considered as a paradigm of a Brownian rotor. In a generic analytical model we analyze the stochastic rotation of F0-like motors as a function of the driving free energy difference and of the free energy profile the rotor is subjected to. The latter is composed of the rotor interaction with its surroundings, of the free energy of chemical transitions, and of the workload. The dynamics and mechanical efficiency of the rotor depends on the magnitude of its stochastic motion driven by the free energy energy difference and its rectification on the reaction-diffusion path. We analyze which free energy profiles provide maximum flow and how their arrangement on the underlying reaction-diffusion path affects rectification and -- by this -- the efficiency.Comment: 22 pages, 11 figures, pdflatex, JCP in pres

Levodopa‐induced dyskinesia are mediated by cortical gamma oscillations in experimental Parkinsonism

Background Levodopa is the most efficacious drug in the symptomatic therapy of motor symptoms in Parkinson's disease (PD); however, long‐term treatment is often complicated by troublesome levodopa‐induced dyskinesia (LID). Recent evidence suggests that LID might be related to increased cortical gamma oscillations. Objective The objective of this study was to test the hypothesis that cortical high‐gamma network activity relates to LID in the 6‐hydroxydopamine model and to identify new biomarkers for adaptive deep brain stimulation (DBS) therapy in PD. Methods We recorded and analyzed primary motor cortex (M1) electrocorticogram data and motor behavior in freely moving 6‐OHDA lesioned rats before and during a daily treatment with levodopa for 3 weeks. The results were correlated with the abnormal involuntary movement score (AIMS) and used for generalized linear modeling (GLM). Results Levodopa reverted motor impairment, suppressed beta activity, and, with repeated administration, led to a progressive enhancement of LID. Concurrently, we observed a highly significant stepwise amplitude increase in finely tuned gamma (FTG) activity and gamma centroid frequency. Whereas AIMS and FTG reached their maximum after the 4th injection and remained on a stable plateau thereafter, the centroid frequency of the FTG power continued to increase thereafter. Among the analyzed gamma activity parameters, the fraction of longest gamma bursts showed the strongest correlation with AIMS. Using a GLM, it was possible to accurately predict AIMS from cortical recordings. Conclusions FTG activity is tightly linked to LID and should be studied as a biomarker for adaptive DBS

Structural Model of the mIgM B-Cell Receptor Transmembrane Domain From Self-Association Molecular Dynamics Simulations

Antigen binding to B-cell antigen receptors (BCRs) followed by signaling initiates the humoral immune response. The signaling is intimately coupled to nanoclustering of BCRs and their sorting to specific membrane domains, a process that is ruled by interactions between the BCR transmembrane domain and lipids. While the structure of the extracellular domains of BCRs has been resolved, little is known about the configuration of the constituting four immunoglobulin domains spanning the membrane. Here, we modeled the structure of the transmembrane (TM) domain of the IgM B-cell receptor using self-assembly coarse-grained molecular dynamics simulations. The obtained quaternary structure was validated against available experimental data and atomistic simulations. The IgM-BCR-TM domain configuration shows a 1:1 stoichiometry between the homodimeric membrane-bound domain of IgM (mIgM) and a Ig-α/Ig-β heterodimer. The mIgM homodimer is based on an asymmetric association of two mIgM domains. We show that a specific site of the Ig-α/Ig-β heterodimer is responsible for the association of IgM-BCRs with lipid rafts. Our results further suggest that this site is blocked in small-sized IgM-BCR clusters. The BCR TM structure provides a molecular basis for the previously suggested dissociation activation model of B-cell receptors. Self-assembly molecular dynamics simulations at the coarse-grained scale here proved as a versatile tool in the study of receptor complexes

Analysis of the Accuracy of Prediction of the Celestial Pole Motion

VLBI observations carried out by global networks provide the most accurate values of the precession-nutation angles determining the position of the celestial pole; as a rule, these results become available two to four weeks after the observations. Therefore, numerous applications, such as satellite navigation systems, operational determination of Universal Time, and space navigation, use predictions of the coordinates of the celestial pole. In connection with this, the accuracy of predictions of the precession- nutation angles based on observational data obtained over the last three years is analyzed for the first time, using three empiric nutation models---namely, those developed at the US Naval Observatory, the Paris Observatory, and the Pulkovo Observatory. This analysis shows that the last model has the best of accuracy in predicting the coordinates of the celestial pole. The rms error for a one-month prediction proposed by this model is below 100 microarcsecond.Comment: 13 p