Conformational flexibility of cyclen controlled by complexation with Ni( ii ) and Cu( as evidenced structural studies.

for better understanding of conformational stability of the dipeptide model hco—gly—l—leu—nh2,ab initio and dft computations at hf/6-31g(4 6-311++g(d,p) and b3lyp/6-31g(d) levels oftheory were carried out. geometry optimization of the dipeptide within the leucine (leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(xi = 180°, x2 =...

bcn compounds have been researched theoretically and experimentally widely. in this paper, weintroduce the theoretical prediction of ternary b-c-n compounds. nmr spectroscopy was employedextensively to study these ternary nanostructures. we discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for h20134c9n4 structuredetermination. we calcul...

conformational properties of n-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1h-nmr, 13c-nmr and ir spectroscopies. transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data of the respective monofun...

albumin has a fundamental role in human body. its main tasks in blood are to regulate osmotic blood pressure, maintaining the ph, and transporting metabolites and drugs throughout the vascular system.  pharmacological studies of the interaction of drugs on hsa are important due to structural and functional changes of this vital protein; thus, here in this research the effect of valproate as a c...

Motivated by single molecule experiments on biopolymers we explore equilibrium morphologies and force-extension behavior of copolymers with hydrophobic segments using Langevin dynamics simulations. We find that the interplay between different length scales, namely, the persistence length lp, and the disorder correlation length p, in addition to the fraction of hydrophobic patches f , play a maj...

Intrinsically Disordered Proteins/Regions (IDPs/IDRs) are finally recognized as a widespread phenomenon having key cellular functions. Still, many functional roles need to be unveiled. Molecular interactions mediated by IDPs/IDRs have affinity/specificity properties ideal for certain types of protein interactions, such as those of signalling and cell cycle control. IDPs conformational flexibili...

Intrinsic disorder (ID) is a widespread phenomenon found especially in signaling and regulation-related eukaryotic proteins. The functional importance of flexible disordered regions often resides in their ability to allow proteins to bind different partners. The incidence and location of intrinsic disorder in 369 human single-pass transmembrane receptors with the type I topology was assessed ba...

this paper highlights a variety of personality disorders in individuals with eating disorder and also emphasizes the importance of identifying clinically meaningful eating disorders subtypes based on concurrent personality disorder. the relationship between personality disorders and eating disorders is an important issue as this association has implications for assessment and treatment. differe...