Conformational selection is an established mechanism in molecular recognition. Despite its power to explain binding events, it is hardly used in protein/ligand design to modulate molecular recognition. Here, we explore the opportunities and limitations of design by conformational selection. Using appropriate thermodynamic cycles, our approach predicts the effects of a conformational shift on bi...

Organic/inorganic hybrid silicone polymers are increasingly used in cosmetics, inks and paints, and fabric care applications owing to their special Si-O bond characteristics. Because of the presence of organic as well as inorganic groups, they show the properties of both, and the presence of hydrophobic as well as hydrophilic character makes them behave like a hybrid polymer. Though they are wi...

background: decay products of radon and thoron present in indoor environment are the most important sources of radiation from natural sources which affect human beings, since general public spend at lest 80% of their time in indoor. materials and methods: air samples were collected for measuring the concentration of radon and thoron daughter products from various indoor environments during four...

Enantiopure (R) and (S) cyclic ?,?-disubstituted amino acid derivatives displaying a ?-valerolactam side chain were prepared from common isoxazolidine precursor. The (R)-configured 11 was converted into diastereoisomeric pseudopeptides to investigate its ability induce secondary structures in peptidomimetics. Conformational studies of these carried out the solid state (X-ray diffraction), solut...

Protein binding and function often involves conformational changes. Advanced nuclear magnetic resonance (NMR) experiments indicate that these conformational changes can occur in the absence of ligand molecules (or with bound ligands), and that the ligands may "select" protein conformations for binding (or unbinding). In this review, we argue that this conformational selection requires transitio...

Recent work from one laboratory has shown, in both nonobese diabetic mice and humans, an association between insulin-dependent diabetes mellitus (IDDM) and quantitative difference in MHC class I molecule expression. This reported decrease in MHC class I molecule expression is very controversial in the nonobese diabetic mouse model of IDDM, but to our knowledge, it has not been evaluated by anot...

The conformational landscape of hydrated nopinone up to three water molecules has been investigated in the gas phase using a combination theoretical calculations FP-FTMW spectroscopy.

Markov state models (MSMs) have become one of the preferred methods for analysis and interpretation molecular dynamics (MD) simulations conformational transitions in biopolymers. While there is great variation terms implementation, a well-defined workflow involving multiple steps often adopted. Typically, coordinates are first subjected to dimensionality reduction then clustered into small “mic...

Cattle ticks, Rhipicephalus (Boophilus) microplus, have a serious impact on livestock worldwide. For tick control, host vaccination is more sustainable than chemical. Salivary serpin (serine protease inhibitor) from R. microplus (RmS-3) potential anti-tick vaccine candidate antigen. Like other serpins, RmS-3 has suicide inhibition mechanism, where the reactive centre loop (RCL) cleaved and then...