the conformational behavior of monosubstituted tri-methylsilyle ethynyl derivative of cal ix[4]arene as a newgeneration of caliarene was compared with tetra alkylated calyx[4]arene. the most important conformationalphenomena in these compounds which are pinched cone interconversion process were done by semi-empiricalmethod and ab initio calculations with gaussian 98w programming.

Research on change-point detection, the classical problem of detecting abrupt changes in sequential data, has focused predominantly on datasets with a single observable. A growing number of time series datasets, however, involve many observables, often with the property that a given change typically affects only a few of the observables. We introduce a general statistical method that, given man...

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

Ab initio HF/6-31G* Methode was employed to calculate the bond length in 2- phosphinanes when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2- boromo substituented phosphinanes. The effect of anomeric effec...

In this paper we report on a combination of experimental and theoretical study of a new copolymer based on carbazole and methylthiophene (Cbz-Mth), in their neutral and oxidized states. We discuss the influence of chain length on conformational and optoelectronic properties with the DFT method. Conformational analysis shows that there are no big changes in the structural parameters of neutral o...

Caseinolytic proteases are large oligomeric assemblies responsible for maintaining protein homeostasis in bacteria and in so doing influence a wide range of biological processes. The functional assembly involves three chaperones together with the oligomeric caseinolytic protease catalytic subunit P (ClpP). This protease represents a potential target for therapeutic intervention in pathogenic ba...

neuroserpin, a member of the serine proteinase inhibitor (serpin) superfamily, is known to be a neuroprotective factor in the focal ischemic stroke followed by reducing the microglial activation. neuroserpin is a protein rich of methionine residues that can scavenge the free radical species which may increase its neuroprotective effect. on the other hand, the oxidative modifications of the amin...

introduction: congenital long qt syndrome (lqts) is a cardiac disorder characterized by qt interval prolongation at basal ecg. different lqts genes encode ion channel subunits or proteins involved in regulating cardiac ionic currents. long qt syndrome type 6 (lqt6) is caused by mutation in the kcne2 gene. our research aimed to analyze genetic variants of kcne2 gene causing the disease in irania...