Atomistic Monte Carlo simulation of lipid membranes

Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC) local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA) for the phospholipid dipalmitoylphosphatidylcholine (DPPC). We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol

Atomistic Monte Carlo simulation of lipid membranes

Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC) local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA) for the phospholipid dipalmitoylphosphatidylcholine (DPPC). We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol

Control and Dynamic Competition of Bright and Dark Lasing States in Active Nanoplasmonic Metamaterials

Active nanoplasmonic metamaterials support bright and dark modes that compete for gain. Using a Maxwell-Bloch approach incorporating Langevin noise we study the lasing dynamics in an active nano-fishnet structure. We report that lasing of the bright negative-index mode is possible if the higher-Q dark mode is discriminated by gain, spatially or spectrally. The nonlinear competition during the transient phase is followed by steady-state emission where bright and dark modes can coexist. We analyze the influence of pump intensity and polarization and explore methods for mode control.Comment: 5 pages, 4 figure

A recoil detector for the measurement of antiproton-proton elastic scattering at angles close to 90∘^{\circ}

The design and construction of a recoil detector for the measurement of recoil protons of antiproton-proton elastic scattering at scattering angles close to 90$^{\circ}$ are described. The performance of the recoil detector has been tested in the laboratory with radioactive sources and at COSY with proton beams by measuring proton-proton elastic scattering. The results of laboratory tests and commissioning with beam are presented. Excellent energy resolution and proper working performance of the recoil detector validate the conceptual design of the KOALA experiment at HESR to provide the cross section data needed to achieve a precise luminosity determination at the PANDA experiment.Comment: 10 pages, 15 figure

Search for the 3He-eta bound state at COSY-11

We have measured excitation function for dp -> ppp_pi- reaction near the eta production threshold. We observe an enhancement of the counting rate above the threshold which can originate from the production of the eta meson in the reaction dp -> 3He eta and its subsequent absorption on neutron in the 3He nucleus leading to creation of the p_pi- pair.Comment: Presented at 10th International Workshop on Meson Production, Properties and Interaction (MESON 2008), Cracow, Poland, 6 - 10 June 2008, 4 pages, 4 figures,references adde

Eta and eta' mesons production at COSY-11

The low emittance and small momentum spread of the proton and deuteron beams of the Cooler Synchrotron COSY combined with the high mass resolution of the COSY-11 detection system permit to study the creation of mesons in the nucleon-nucleon interaction down to the fraction of MeV with respect to the kinematical threshold. At such small excess energies, the ejectiles possess low relative momenta and are predominantly produced with the relative angular momentum equal to zero. Taking advantage of these conditions we have performed investigations aiming to determine the mechanism of the production of eta and eta' mesons in the collision of hadrons as well as the hadronic interaction of these mesons with nucleons and nuclei. In this proceedings we address the ongoing studies of the spin and isospin dependence for the production of the eta and eta' mesons in free and quasi-free nucleon-nucleon collisions. New results on the spin observables for the vec(p)p --> pp eta reaction, combined with the previously determined total cross section isospin dependence, reveal a statistically significant indication that the excitation of the nucleon to the S11(1535) resonance, the process which intermediates the production of the eta meson in the nucleon-nucleon interactions, is predominantly due to the exchange of the pi meson between the colliding nucleons.Comment: Invited talk at MESON 2006: 9th International Workshop on Meson Production, Properties and Interactions, Cracow, Poland, 9-13 Jun 200

Isospin dependence of the eta' meson production in nucleon--nucleon collisions

According to the quark model, the masses of eta and eta' mesons should be almost equal. However, the empirical values of these masses differ by more than the factor of two. Similarly, though the almost the same quark-antiquark content, the total cross section for the creation of these mesons close to the kinematical thresholds in the pp --> ppX reaction differs significantly. Using the COSY-11 detection setup we intend to determine whether this difference will also be so significant in the case of the production of these mesons in the proton-neutron scattering. Additionally, the comparison of the pp --> pp eta' and pn --> pn eta' total cross sections will allow to learn about the production of the eta' meson in the channels of isospin I = 0 and I = 1 and to investigate aspects of the gluonium component of the eta' meson.Comment: Presented at LEAP05: International conference on Low Energy Antiproton Physics, Bonn - Juelich, Germany, May 16-22, 200

COSY-11: an experimental facility for studying meson production in free and quasi-free nucleon-nucleon collisions

The COSY-11 experimental setup is an internal facility installed at the COoler SYnchrotron COSY in Juelich. It allows to investigate meson production in free and quasi-free nucleon-nucleon collisions, eg. pp --> pp meson and pd --> p_sp np meson reactions. Drift chambers and scintillators permit to measure outgoing protons, separated in magnetic field of COSY-11 dipole. Neutrons are registered in the neutron modular detector installed downstream the beam. Recently, the experimental setup has been extended with spectator detector, deuteron drift chamber and polarization monitoring system, and since then meson production can be investigated also as a function of spin and isospin of colliding nucleons.Comment: Presented at LEAP05: International conference on Low Energy Antiproton Physics, Bonn - Juelich, Germany, May 16-22, 200

Study of the 3He-eta system in d-p collisions at COSY-11

We present preliminary results from dp --> 3He X (X=pi0,eta) measurements near the eta production threshold. The data were taken during a slow ramping of the COSY internal deuteron beam scattered on a proton target. The 3He ejectiles were registered with the COSY-11 detection setup. The ongoing data analysis should deliver high precision data for the dp --> 3He eta total and differential cross sections for the excess energies in the range from threshold up to 9 MeV. The preliminary excitation function for the reaction dp --> 3He pi0 does not show any structure which could originate from the decay of 3He-eta bound state. We present also a threshold excitation curve for the dp --> 3He X channel. Contrary to corresponding results from SATURNE we see no cusp in the vicinity of the eta threshold.Comment: 8 pages; 5 figures; Talk at Eta05 Workshop on Production and Decay of eta and eta-prime Mesons, Cracow, Poland, 15-18 Sep 2005; Acta Phys. Slovaca, in prin