Background: Systemic lupus erythematosus (SLE) is an autoimmune inflammatory disease which involves the loss of self-tolerance with hyperactivation of autoreactive Tand B-cells. Protein tyrosine phosphatase non-receptor type 22 (PTPN22) encodes for lymphoid specific phosphatase (LYP) which is a key negative regulator of T lymphocyte activation. The aim of this study was to investigate the assoc...

In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

Free energies for the homolysis of the NO−C and N−OC bonds were compared for a large number of alkoxyamines at 298 and 393 K, both in the gas phase and in toluene solution. On this basis, the scope of the N−OC homolysis side reaction in nitroxide-mediated polymerization was determined. It was found that the free energies of NO−C and N−OC homolysis are not correlated, with NO−C homolysis being m...

The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time-dependent density functional theory (TDDFT), and resolution of the identity single excitation configuration interaction with second-order perturbation theory (RI-CIS(D)) is studied. These methods can be applied to calculate X-ray emission transitions by using a reference determinant wi...

We present systematic direct ab initio dynamics studies of proton transfer in hydrogen-bond systems using the tautomerization in gas phase formamidine and its monohydrated complex as model reactions. The thermal rate constants were calculated using a canonical variational transition state theory (CVT) with multidimensional semiclassical tunneling corrections within a small-curvature ground-stat...