Bullous pemphigoid (BP) is an autoimmune disease characterized by subepidermal vesicles and the presence of autoantibodies directed against the epidermal basement membrane zone. Previous studies have identified two protein components of the hemidesmosome, BP180 and BP230, as the primary antigenic targets of BP autoantibodies. We have recently reported the isolation of a 1.0-kb BP180 cDNA. Seque...

in present work, we have calculated the electronic properties including density of states and electron density for gan, inn and inxga1-xn  in wurtzite phase for x=0.5. the study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. in this report we concluded that inxga1-xn ba...

Imposition of the constraint that, for the hydrogen atom, the exchange energy cancels the Coulomb repulsion energy yields a non-empirical re-parameterization of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) exchange-correlation energy functional, and of the related PBE hybrid (PBE0). The re-parameterization, which leads to an increase of the gradient contribution to ...

For a wide range of magnetic fields, 0 B 2000 a.u., we present a systematic comparative study of the performance of different types of density-functional approximations in light atoms (2 Z 6). Local, generalized-gradient approximation (GGA; semilocal), and meta-GGA ground-state exchange-correlation (xc) functionals are compared on an equal footing with exact-exchange, Hartree-Fock (HF), and cur...

There is evidence suggesting that heat shock proteins (HSPs) may protect against clinical atrial fibrillation (AF). We evaluated the effect of HSP induction in an in vitro atrial cell line (HL-1) model of tachycardia remodeling and in tachypaced isolated canine atrial cardiomyocytes. We also evaluated the effect of HSP induction on in vivo AF promotion by atrial tachycardia-induced remodeling i...

A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the lattice constant, bulk modulus, and cohesive energy of solids. Particular attention will be paid to the functionals MGGA_MS2 [J. Sun et al., J. Chem. Phys. 138, 0...

DNA methylation is widespread in most species, from bacteria to mammals, and is crucial for genomic imprinting, gene expression, and embryogenesis. DNA methylation occurs via two major classes of enzymatic reactions: maintenance-type methylation catalyzed by DNA (cytosine-5-)-methyltransferase (DNMT) 1, and de novo methylation catalyzed by DNMT 3 alpha (DNMT3A) and -beta (DNMT3B). The expressio...

The accuracy of five recently proposed van der Waals (vdW) density functionals (optB86b, optB88, optPBE, revPBE, and rPW86), the semiempirical vdW method of Grimme (DFT-D2), and conventional local (LDA) and gradient-corrected (GGA-PBE) density functionals are assessed with respect to experimental enthalpies (ΔH) for CO2 adsorption in four prototypical metal organic frameworks (MOFs) containing ...

A water/(101) anatase TiO2 interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we assess the accuracy of SCC-DFTB for this prototypical solid-liquid interface. We tested different available SCC-DFTB p...