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The human immunodeficiency virus (HIV) is currently ranked sixth in the worldwide causes of death [1]. One treatment approach is to inhibit reverse transcriptase (RT), an enzyme essential for reverse transcription of viral RNA into DNA before integration into the host genome [2]. By using non-nucleoside RT inhibitors (NNRTIs) [3], which target an allosteric binding site, major side effects can be evaded. Unfortunately, high genetic variability of HIV in combination with selection pressure introduced by drug treatment enables the virus to develop resistance against this drug class by developing point mutations. This situation necessitates treatment with alternative NNRTIs that target the particular RT mutants encountered in a patient.
Previously, proteochemometric approaches have demonstrated some success in predicting binding of particular NNRTIs to individual mutants; however a structurebased approach may help to further improve the predictive success of such models. Hence, our aim is to rationalize the experimental activity of known NNRTIs against a variety of RT mutants by combining molecular modeling, long-timescale atomistic molecular dynamics (MD) simulation sampling and ensemble docking. Initial control experiments on known inhibitor-RT mutant complexes using this protocol were successful, and the predictivity for further complexes is currently being evaluated. In addition to predictive power, MD simulations of multiple RT mutants are providing fundamental insight into the dynamics of the allosteric NNRTI binding site which is useful for the design of future inhibitors. Overall, work of this type is hoped to contribute to the development of predictive efficacy models for individual patients, and hence towards personalized HIV treatment options.
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs. Furthermore multi-target ligands often possess improved efficacy. We present a new approach for the discovery of dual-target ligands using aligned pharmacophore models combined with a shape-based scoring. Starting with two sets of known active compounds for each target, a number of different pharmacophore models is generated and subjected to pairwise graph-based alignment using the Kabsch-Algorithm. Since a compound may be able to bind to different targets in different conformations, the algorithm aligns pairs of pharmacophore models sharing the same features which are not necessarily at the exactly same spatial distance. Using the aligned models, a pharmacophore search on a multi-conformation-database is performed to find compounds matching both models. The potentially “dual” ligands are scored by a shape-based comparison with the known active molecules using ShaEP.
Using this approach, we performed a prospective fragment-based virtual screening for dual 5-LO/sEH inhibitors. Both enzymes play an important role in the arachidonic acid cascade and are involved in inflammatory processes, pain, cardiovascular diseases and allergic reactions. Beside several new selective inhibitors we were able to find a compound inhibiting both enzymes in low micromolar concentrations. The results indicate that the idea of aligned pharmacophore models can be successfully employed for the discovery of dual-target ligands.
We study the implications on compact star properties of a soft nuclear equation of state determined from kaon production at subthreshold energies in heavy-ion collisions. On one hand, we apply these results to study radii and moments of inertia of light neutron stars. Heavy-ion data provides constraints on nuclear matter at densities relevant for those stars and, in particular, to the density dependence of the symmetry energy of nuclear matter. On the other hand, we derive a limit for the highest allowed neutron star mass of three solar masses. For that purpouse, we use the information on the nucleon potential obtained from the analysis of the heavy-ion data combined with causality on the nuclear equation of state.
We present and compare new types of algorithms for lattice QCD with staggered fermions in the limit of infinite gauge coupling. These algorithms are formulated on a discrete spatial lattice but with continuous Euclidean time. They make use of the exact Hamiltonian, with the inverse temperature beta as the only input parameter. This formulation turns out to be analogous to that of a quantum spin system. The sign problem is completely absent, at zero and non-zero baryon density. We compare the performance of a continuous-time worm algorithm and of a Stochastic Series Expansion algorithm (SSE), which operates on equivalence classes of time-ordered interactions. Finally, we apply the SSE algorithm to a first exploratory study of two-flavor strong coupling lattice QCD, which is manageable in the Hamiltonian formulation because the sign problem can be controlled.
It is widely believed that chiral symmetry is spontaneously broken at zero temperature in the strong coupling limit of staggered fermions, for any number of colors and flavors. Using Monte Carlo simulations, we show that this conventional wisdom, based on a mean-field analysis, is wrong. For sufficiently many fundamental flavors, chiral symmetry is restored via a bulk, first-order transition. This chirally symmetric phase appears to be analytically connected with the expected conformal window of manyflavor continuum QCD. We perform simulations in the chirally symmetric phase at zero quark mass for various system sizes L, and measure the torelon mass and the Dirac spectrum. We find that all observables scale with L, which is hence the only infrared length scale. Thus, the strong-coupling chirally restored phase appears as a convenient laboratory to study IR-conformality. Finally, we present a conjecture for the phase diagram of lattice QCD as a function of the bare coupling and the number of quark flavors.
We explore the phase diagram of two flavour QCD at vanishing chemical potential using dynamical O(a)-improved Wilson quarks. In the approach to the chiral limit we use lattices with a temporal extent of Nt = 16 and spatial extent L = 32;48 and 64 to enable the extrapolation to the thermodynamic limit with small discretisation effects. In addition to an update on the scans at constant k, reported earlier, we present first results from scans along lines of constant physics at a pion mass of 290 MeV.We probe the transition using the Polyakov loop and the chiral condensate, as well as spectroscopic observables such as screening masses.
Pseudo-Critical Temperature and Thermal Equation of State from Nf = 2 Twisted Mass Lattice QCD
(2012)
We report about the current status of our ongoing study of the chiral limit of two-flavor QCD at finite temperature with twisted mass quarks. We estimate the pseudo-critical temperature Tc for three values of the pion mass in the range of mPS ~ 300 and 500 MeV and discuss different chiral scenarios. Furthermore, we present first preliminary results for the trace anomaly, pressure and energy density. We have studied several discretizations of Euclidean time up to Nt = 12 in order to assess the continuum limit of the trace anomaly. From its interpolation we evaluate the pressure and energy density employing the integral method. Here, we have focussed on two pion masses with mPS ~ 400 and 700 MeV.
It is a long discussed issue whether light scalar mesons have sizeable four-quark components. We present an exploratory study of this question using Nf = 2+1+1 twisted mass lattice QCD. A mixed action approach ignoring disconnected contributions is used to calculate correlatormatrices consisting of mesonic molecule, diquark-antidiquark and two-meson interpolating operators with quantum numbers of the scalar mesons a0(980) (1(0++)) and k (1/2(0+)). The correlation matrices are analyzed by solving the generalized eigenvalue problem. The theoretically expected free two-particle scattering states are identified, while no additional low lying states are observed. We do not observe indications for bound four-quark states in the channels investigated.