Lattice QCD Simulations in External Background Fields

We discuss recent results and future prospects regarding the investigation, by lattice simulations, of the non-perturbative properties of QCD and of its phase diagram in presence of magnetic or chromomagnetic background fields. After a brief introduction to the formulation of lattice QCD in presence of external fields, we focus on studies regarding the effects of external fields on chiral symmetry breaking, on its restoration at finite temperature and on deconfinement. We conclude with a few comments regarding the effects of electromagnetic background fields on gluodynamics.Comment: 31 pages, 10 figures, minor changes and references added. To appear in Lect. Notes Phys. "Strongly interacting matter in magnetic fields" (Springer), edited by D. Kharzeev, K. Landsteiner, A. Schmitt, H.-U. Ye

The Chiral MagnetoHydroDynamics of QCD fluid at RHIC and LHC

The experimental results on heavy ion collisions at RHIC and LHC indicate that QCD plasma behaves as a nearly perfect fluid described by relativistic hydrodynamics. Hydrodynamics is an effective low-energy Theory Of Everything stating that the response of a system to external perturbations is dictated by conservation laws that are a consequence of the symmetries of the underlying theory. In the case of QCD fluid produced in heavy ion collisions, this theory possesses anomalies, so some of the apparent classical symmetries are broken by quantum effects. Even though the anomalies appear as a result of UV regularization and so look like a short distance phenomenon, it has been realized recently that they also affect the large distance, macroscopic behavior in hydrodynamics. One of the manifestations of anomalies in relativistic hydrodynamics is the Chiral Magnetic Effect (CME). At this conference, a number of evidences for CME have been presented, including i) the disappearance of charge asymmetry fluctuations in the low-energy RHIC data where the energy density is thought to be below the critical one for deconfinement; ii) the observation of charge asymmetry fluctuations in Pb-Pb collisions at the LHC. Here I give a three-page summary of some of the recent theoretical and experimental developments and of the future tests that may allow to establish (or to refute) the CME as the origin of the observed charge asymmetry fluctuations.Comment: 4 pages, talk at Quark Matter 2011 Conference, Annecy, France, 23-28 May 201

A Model of a MAPK•Substrate Complex in an Active Conformation: A Computational and Experimental Approach

The mechanisms by which MAP kinases recognize and phosphorylate substrates are not completely understood. Efforts to understand the mechanisms have been compromised by the lack of MAPK-substrate structures. While MAPK-substrate docking is well established as a viable mechanism for bringing MAPKs and substrates into close proximity the molecular details of how such docking promotes phosphorylation is an unresolved issue. In the present study computer modeling approaches, with restraints derived from experimentally known interactions, were used to predict how the N-terminus of Ets-1 associates with ERK2. Interestingly, the N-terminus does not contain a consensus-docking site ((R/K)2-3-X2-6-ΦA-X-ΦB, where Φ is aliphatic hydrophobic) for ERK2. The modeling predicts that the N-terminus of Ets-1 makes important contributions to the stabilization of the complex, but remains largely disordered. The computer-generated model was used to guide mutagenesis experiments, which support the notion that Leu-11 and possibly Ile-13 and Ile-14 of Ets-1 1-138 (Ets) make contributions through binding to the hydrophobic groove of the ERK2 D-recruiting site (DRS). Based on the modeling, a consensus-docking site was introduced through the introduction of an arginine at residue 7, to give the consensus 7RK-X2-ΦA-X-ΦB13. This results in a 2-fold increase in kcat/Km for the phosphorylation of Ets by ERK2. Similarly, the substitution of the N-terminus for two different consensus docking sites derived from Elk-1 and MKK1 also improves kcat/Km by two-fold compared to Ets. Disruption of the N-terminal docking through deletion of residues 1-23 of Ets results in a 14-fold decrease in kcat/Km, with little apparent change in kcat. A peptide that binds to the DRS of ERK2 affects Km, but not kcat. Our kinetic analysis suggests that the unstructured N-terminus provides 10-fold uniform stabilization of the ground state ERK2•Ets•MgATP complex and intermediates of the enzymatic reaction

Ammoniated electron as a solvent stabilized multimer radical anion

The excess electron in liquid ammonia ("ammoniated electron") is commonly viewed as a cavity electron in which the s-type wave function fills the interstitial void between 6-9 ammonia molecules. Here we examine an alternative model in which the ammoniated electron is regarded as a solvent stabilized multimer radical anion, as was originally suggested by Symons [Chem. Soc. Rev. 1976, 5, 337]. In this model, most of the excess electron density resides in the frontier orbitals of N atoms in the ammonia molecules forming the solvation cavity; a fraction of this spin density is transferred to the molecules in the second solvation shell. The cavity is formed due to the repulsion between negatively charged solvent molecules. Using density functional theory calculations for small ammonia cluster anions in the gas phase, it is demonstrated that such core anions would semi-quantitatively account for the observed pattern of Knight shifts for 1-H and 14-N nuclei observed by NMR spectroscopy and the downshifted stretching and bending modes observed by infrared spectroscopy. It is speculated that the excess electrons in other aprotic solvents (but not in water and alcohols) might be, in this respect, analogous to the ammoniated electron, with substantial transfer of the spin density into the frontier N and C orbitals of methyl, amino, and amide groups forming the solvation cavity.Comment: 34 pages, 12 figures; to be submitted to J Phys Chem

Quark Matter in a Strong Magnetic Background

In this chapter, we discuss several aspects of the theory of strong interactions in presence of a strong magnetic background. In particular, we summarize our results on the effect of the magnetic background on chiral symmetry restoration and deconfinement at finite temperature. Moreover, we compute the magnetic susceptibility of the chiral condensate and the quark polarization at zero temperature. Our theoretical framework is given by chiral models: the Nambu-Jona-Lasinio (NJL), the Polyakov improved NJL (or PNJL) and the Quark-Meson (QM) models. We also compare our results with the ones obtained by other groups.Comment: 34 pages, survey. To appear in Lect. Notes Phys. "Strongly interacting matter in magnetic fields" (Springer), edited by D. Kharzeev, K. Landsteiner, A. Schmitt, H.-U. Ye