Carrier Transport Properties of MoS Asymmetric Gas Sensor Under Charge Transfer-Based Barrier Modulation.

Over the past few years, two-dimensional materials have gained immense attention for next-generation electric sensing devices because of their unique properties. Here, we report the carrier transport properties of MoS Schottky diodes under ambient as well as gas exposure conditions. MoS field-effect transistors (FETs) were fabricated using Pt and Al electrodes.

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies.

The nature of binding mechanism of toluidine blue O (TBO) with chicken egg white lysozyme was studied comprehensively by various spectroscopic and computational methods. Both steady state and time-resolved fluorescence studies unambiguously point to the prevalence of static quenching mechanism in lysozyme-TBO system. Thermodynamic parameters revealed that the association of TBO with lysozyme was a spontaneous process in which hydrophobic and hydrogen bond interactions played a pivotal role in the binding process.

Hydrogen bonds in Zif268 proteins - a theoretical perspective.

The aim of the work was to elucidate the presence of different hydrogen bond (H-bond) in five Zif268 proteins (1A1F, 1A1G, 1A1H, 1A1I and 1A1K). For this purpose, we have performed the QM/MM and molecular dynamics (MD) studies, the results of which reveal that H-bonds depend on the amino acid sequence and orientation of the H-bond donor atoms. Further, high specificity of Arg and Asn is observed for guanine and adenine, respectively.

Density functional theory investigation of cocaine water complexes.

Twenty cocaine-water complexes were studied using density functional theory (DFT) B3LYP/6-311++G** level to understand their geometries, energies, vibrational frequencies, charge transfer and topological parameters. Among the 20 complexes, 12 are neutral and eight are protonated in the cocaine-water complexes. Based on the interaction energy, the protonated complexes are more stable than the neutral complexes.