α-Helix in Cystathionine β-Synthase Enzyme Acts as Electron Reservoir

The modulation of electron density at the Pyridoxal 5-phosphate (PLP) catalytic center, due to charge transfer across the α-Helix-PLP interface, is the determining factor for the enzymatic activities in the human Cystathionine β-Synthase (hCBS) enzyme. Applying density-based first-principle calculations in conjunction with the real space density analysis, we investigated the charge density delocalization across the entire Heme-α-Helix-PLP electron communication channels. The hydrogen bonds at the interfaces, i.e. Heme-α-Helix and α-Helix-PLP interfaces, are found to play the pivotal role in bi-directional electron transfer towards the α-Helix. Moreover, the internal hydrogen bonds of α-Helix that are crucial for its secondary structure also actively participate in the electron redistribution through the structured hydrogen bond network. α-Helix is found to accumulate the electron density at the ground state from both the cofactors and behaves as an electron reservoir for catalytic reaction at the electrophilic center of PLP.

EFFECT OF K-CARRAGEENAN ON MECHANICAL, THERMAL AND BIODEGRADABLE PROPERTIES OF STARCH–CARBOXYMETHYL CELLULOSE (CMC) BIOPLASTIC

Starch–carboxymethyl cellulose (CMC) bioplastics have limited mechanical properties. Carrageenan from seaweed is a potential reinforcement material for improving the mechanical properties of bioplastics. This study aimed to determine the effect of Kappa (κ)-carrageenan on the mechanical and thermal properties and biodegradability of starch–CMC bioplastics. In this study, carrageenan at concentrations of 0%, 10%, 15%, 20%, 25% and 30% was used. The melt-mixing process was conducted at 130 °C for 4 min, using a mixer and then hot-pressing (30 kgf/cm2) at 150 °C for 5 min. The results indicated that the higher κ-carrageenan concentration increased the strength of bioplastics up to 15.7 MPa. The fracture analysis via scanning electron microscopy–energy-dispersive X-ray spectroscopy indicated the distribution of sulfur (S) elements that described the dispersion of κ-carrageenan. The Fourier transform infrared spectroscopy spectra revealed that the interaction between the starch–CMC matrix and κ-carrageenan formed a tight hydrogen bond network. The lowest mass reduction observed by thermogravimetric analysis occurred in bioplastics with 25% carrageenan, decreasing by 48% compared with bioplastics without κ-carrageenan. The addition of κ-carrageenan was identified as not affecting the biodegradability of the bioplastics.

The Impact of Retinal Configuration on the Protein-Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1

Bistable rhodopsins have two stable forms which can be interconverted by light. Due to their ability to act as photoswitches, these proteins are considered as ideal candidates for applica-tions such as optogenetics. In this work we analyze a recently crystalized bistable rhodopsin, namely the jumping spider rhodopsin-1 (JSR1). This rhodopsin exhibits identical absorption maxima for the parent and the photoproduct form, which impedes its broad application. We have performed hybrid QM/MM simulations to study three isomers of the retinal chromo-phore: the 9-cis, 11-cis and all-trans configurations. The main aim was to gain insight into the specific interactions of each isomer and their impact on the absorption maximum in JSR1. The absorption spectra were computed using sampled snapshots from a QM/MM molecular dy-namics trajectory and compared to experimental counterparts. The chromophore-protein in-teractions were analyzed by visualizing the electrostatic potential of the protein and projecting it onto chromophore. It was found that the distance between a nearby tyrosine (Y126) residue plays a larger role in the predicted absorption maximum than the primary counterion (E194). Geometric differences between the isomers were also noted including a structural change in the polyene chain of the chromophore as well as changes in the nearby hydrogen bond network.

Microwave heating of water–ethanol mixtures

A simple measure of the susceptibility of a substance to microwaves (MW) is the resulting heating rate that depends on its heat capacity, density, starting temperature, MW extinction coefficient at the used MW frequency and distance from the irradiated surface. Water, that is ubiquitous in many products, currently treated with MW, shows a large susceptibility at 2450 MHz MW. This is why water is a suitable reference to rank the MW susceptibility of other compounds. Aqueous solutions are the simplest systems to investigate how the presence of extra compounds can modify (normally, reduce) this property. The present work provides a very simple evidence of a peculiar MW susceptibility of the water–ethanol mixture with azeotropic composition, XEtOH = 0.90 mol fraction, at temperatures rather below the respective boiling point at ambient pressure. The available literature reports a number of experimental and theoretical investigations that suggest the formation of (EtOH)n·(H2O)m ring clusters that change the hydrogen bond network and/or favor intermolecular hydrophobic hydration. The decamer, (EtOH)9·H2O, could be responsible for the peculiar MW susceptibility of the azeotropic mixture.