United we stand: combining structural methods

Structural biologists benefit enormously by combining structural approaches to tackle biological systems. This is evident in the increasing use of complementary methods combined with the traditional structural biology techniques of macromolecular X-ray crystallography (MX), nuclear magnetic resonance (NMR) and electron microscopy (EM) to generate structural information

Frustration - how it can be measured

A misfit parameter is used to characterize the degree of frustration of ordered and disordered systems. It measures the increase of the ground-state energy due to frustration in comparison with that of a relevant reference state. The misfit parameter is calculated for various spin-glass models. It allows one to compare these models with each other. The extension of this concept to other combinatorial optimization problems with frustration, e.g. p-state Potts glasses, graph-partitioning problems and coloring problems is given.Comment: 10 pages, 1 table, no figures, uses revtex.st

Schrödinger equation revisited

The time-dependent Schrödinger equation is a cornerstone of quantum physics and governs all phenomena of the microscopic world. However, despite its importance, its origin is still not widely appreciated and properly understood. We obtain the Schrödinger equation from a mathematical identity by a slight generalization of the formulation of classical statistical mechanics based on the Hamilton–Jacobi equation. This approach brings out most clearly the fact that the linearity of quantum mechanics is intimately connected to the strong coupling between the amplitude and phase of a quantum wave

On the Quasiparticle Description of Lattice QCD Thermodynamics

We propose a novel quasiparticle interpretation of the equation of state of deconfined QCD at finite temperature. Using appropriate thermal masses, we introduce a phenomenological parametrization of the onset of confinement in the vicinity of the predicted phase transition. Lattice results of the energy density, the pressure and the interaction measure of pure SU(3) gauge theory are excellently reproduced. We find a relationship between the thermal energy density of the Yang-Mills vacuum and the chromomagnetic condensate _T. Finally, an extension to QCD with dynamical quarks is discussed. Good agreement with lattice data for 2, 2+1 and 3 flavour QCD is obtained. We also present the QCD equation of state for realistic quark masses.Comment: 20 pages, 10 eps figure

Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory

For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based on Brueckner-orbital theory and an energy functional that includes exact exchange and a non-universal correlation-energy functional. The method is demonstrated to reduce to a density functional theory when the exchange-correlation energy-functional has a simplified form, i.e., its integrand contains only the coordinates of two electron, say r1 and r2, and it has a Dirac delta function -- delta(r1 - r2) -- as a factor. Since Brueckner and Hartree--Fock orbitals are often very similar, any local exchange functional that works well with Hartree--Fock theory is a reasonable approximation with reference-state one-particle density-matrix theory. The LDA approximation is also a reasonable approximation. However, the Colle--Salvetti correlation-energy functional, and the LYP variant, are not ideal for the method, since these are universal functionals. Nevertheless, they appear to provide reasonable approximations. The B3LYP functional is derived using a linear combination of two functionals: One is the BLYP functional; the other uses exact exchange and a correlation-energy functional from the LDA.Comment: 26 Pages, 0 figures, RevTeX 4, Submitted to Mol. Phy

Identifying Unexpected Therapeutic Targets via Chemical-Protein Interactome

Drug medications inevitably affect not only their intended protein targets but also other proteins as well. In this study we examined the hypothesis that drugs that share the same therapeutic effect also share a common therapeutic mechanism by targeting not only known drug targets, but also by interacting unexpectedly on the same cryptic targets. By constructing and mining an Alzheimer's disease (AD) drug-oriented chemical-protein interactome (CPI) using a matrix of 10 drug molecules known to treat AD towards 401 human protein pockets, we found that such cryptic targets exist. We recovered from CPI the only validated therapeutic target of AD, acetylcholinesterase (ACHE), and highlighted several other putative targets. For example, we discovered that estrogen receptor (ER) and histone deacetylase (HDAC), which have recently been identified as two new therapeutic targets of AD, might already have been targeted by the marketed AD drugs. We further established that the CPI profile of a drug can reflect its interacting character towards multi-protein sets, and that drugs with the same therapeutic attribute will share a similar interacting profile. These findings indicate that the CPI could represent the landscape of chemical-protein interactions and uncover “behind-the-scenes” aspects of the therapeutic mechanisms of existing drugs, providing testable hypotheses of the key nodes for network pharmacology or brand new drug targets for one-target pharmacology paradigm

Modifying the transition temperature, 120 K ≤ Tc ≤ 1150 K, of amorphous Fe90−xCoxSc10 with simultaneous alteration of fluctuation of exchange integral up to zero

Amorphous (a-) Fe90−xCoxSc10 alloys have been produced by rapid quenching from the melt. The Curie temperature, TC, was determined using both mean field theory and Landau’s theory of second-order phase transitions in zero and non-zero external fields. The dependence of TC on the atomic spacing can be explained by the empirical Bethe-Slater curve. The value of TC of a- Fe5Co85Sc10, determined by the above theoretical approaches is 1150 K, which is the highest TC ever measured for amorphous alloys. The flattening of the measured normalized magnetization, M(T)/M(0), as a function of the reduced temperature, T/TC, is explained within the framework of the Handrich- Kobe model. According to this model the fluctuation of the exchange integral is the main reason for the flattening of M(T)/M(0). In the case of a-Fe90Sc10 without Co, however, the fluctuation of the exchange integral is dominant only at zero external field, Bex = 0. At Bex = 9 T, however, the fluctuation of the exchange integral has no conspicuous effect on the reduction of the magnetization. It is shown that at Bex = 9 T the frozen magnetic clusters control the behaviour of the reduced magnetization as function of T/TC. In contrast to other ferromagnetic alloys, where the flattening of M(T)/M(0) is characteristic for an amorphous structure, the a- Fe5Co85Sc10 does not exhibit any trace of the fluctuation of the exchange integral

From planning the port/city to planning the port-city : exploring the economic interface in European port cities

In last three decades, planning agencies of most ports have institutionally evolved into a (semi-) independent port authority. The rationale behind this process is that port authorities are able to react more quickly to changing logistical and spatial preferences of maritime firms, hence increasing the competitiveness of ports. Although these dedicated port authorities have proven to be largely successful, new economic, social, and environmental challenges are quickly catching up on these port governance models, and particularly leads to (spatial) policy ‘conflicts’ between port and city. This chapter starts by assessing this conflict and argue that the conflict is partly a result of dominant—often also academic—spatial representations of the port city as two separate entities. To escape this divisive conception of contemporary port cities, this chapter presents a relational visualisation method that is able to analyse the economic interface between port and city. Based on our results, we reflect back on our proposition and argue that the core challenge today for researchers and policy makers is acknowledging the bias of port/city, being arguably a self-fulfilling prophecy. Hence, we turn the idea of (planning the) port/city conflicts into planning the port-city’s strengths and weaknesses