The in vivo fate of nanomaterials strongly determines their biomedical efficacy. Accordingly, much effort has been invested into the development of library screening methods to select targeting ligands for a diversity of sites in vivo. Still, broad application of chemical and biological screens to the in vivo targeting of nanomaterials requires ligand attachment chemistries that are generalizab...

Rheumatoid arthritis (RA) is the most common systemic autoimmune disease, affecting approximately 1% of the adult population worldwide, with an estimated heritability of 60%. To identify genes involved in RA susceptibility, we investigated the association between putative functional single-nucleotide polymorphisms (SNPs) and RA among white individuals by use of a case-control study design; a se...

Ž . The local spin density LSD approximation, while of only moderate accuracy, has proven extremely reliable over three decades of use. We argue that any gradient-corrected functional should preserve the correct features of LSD, even if the system under study Ž . contains no regions of small density gradient. The Perdew]Wang 1991 PW91 functional Ž . respects this condition, while, e.g., the Lee...

The a0, ax, and ac semiempirical parameters of the original Becke three-parameter method have been optimized by minimizing the difference between the density given by this method and the singles and doubles quadratic configuration interaction (QCISD) generalized density using quantum molecular similarity measures. The optimization is performed including the hybrid energy functional in a self-co...

The water-exchange mechanism of [UO(2)(OH(2))(5)](2+) has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS-SCF(12/11)-SCRF and CAS-SCF(12/11)-PCM methods, which take into account static electron correlation (using the complete active space self-consistent field (CAS-SCF) technique, based on an active spa...

The e€ect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H 2 ® H 3 ® H 2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis set. The introduction of the self-interaction correction has a considerably larger e€ect on molecular geome...

Type 1 diabetes mellitus (T1DM) is an autoimmune multifactorial disease. Protein tyrosine phosphatase nonreceptor type 22 (PTPN22) gene encodes lymphoid-specific tyrosine phosphatase (Lyp), an inhibitor of T cell activation. PTPN22 C1858T polymorphism was associated with T1DM in populations of Caucasian origin. The aim of this study was the investigation for the first time of the association of...

Educating the immune system to distinguish between self and non-self is critical to ensure that an immune response is mounted against foreign antigens and not against self. A breakdown in these mechanisms can lead to the onset of autoimmune disease. Clinical and molecular data suggest that shared immunogenetic mechanisms lead to the autoimmune process. The most studied genes and molecules are t...

The scaling of dynamical correlation energy in molecules obtained by the correlation functionals of density functional theory (DFT) is examined. The approach taken is very similar to the scaled external correlation method of Brown and Truhlar but is based on the observation that DFT correlation functionals, especially the LYP, appear to represent the dynamical portion of the correlation energy ...