Co-doped MoS 2 nanosheets have been synthesized through the hydrothermal reaction of ammonium tetrathiomolybdate and hydrazine in the presence of cobalt acetate. These nanosheets exhibit a dominant metallic 1T phase with cobalt ion-activated defective basal planes and S-edges. In addition, the nanosheets are dispersible in polar solvents like water and methanol. With increased active sites, Co-doped MoS 2 nanosheets exhibit exceptional catalytic activity in the reduction of nitroarenes by NaBH 4 with impressive turnover frequencies of 8.4, 3.2, and 20.2 min –1 for 4-nitrophenol, 4-nitroaniline, and nitrobenzene, respectively. The catalyst is magnetic, enabling its easy separation from the reaction mixture, thus making its recycling and reusability simple and efficient. The enhanced catalytic activity of the Co-doped 1T MoS 2 nanosheets in comparison to that of undoped 1T MoS 2 nanosheets suggests that incorporation of cobalt ions in the MoS 2 lattice is the major reason for the efficiency of the catalyst. The dopant, Co, plays a dual role. In addition to providing active sites where electron transfer is assisted through redox cycling, it renders the nanosheets magnetic, enabling their easy removal from the reaction mixture.

Neutral lipids (NLs) are an abundant class of cellular lipids. They are characterized by the total lack of charged chemical groups in their structure, and, as a consequence, they play a major role in intracellular lipid storage. NLs that carry a glycerol backbone, such as triacylglycerols (TGs) and diacylglycerols (DGs), are also involved in the biosynthetic pathway of cellular phospholipids, and they have recently been the subject of numerous structural investigations by means of atomistic molecular dynamics simulations. However, conflicting results on the physicochemical behavior of NLs were observed depending on the nature of the atomistic force field used. Here, we show that current phospholipid-derived CHARMM36 parameters for DGs and TGs cannot adequately reproduce interfacial properties of these NLs because of excessive hydrophilicity at the glycerol-ester region. By following a CHARMM36-consistent parameterization strategy, we develop improved parameters for both TGs and DGs that are compatible with both cutoff-based and particle mesh Ewald schemes for the treatment of Lennard-Jones interactions. We show that our improved parameters can reproduce interfacial properties of NLs and their behavior in more complex lipid assemblies. We discuss the implications of our findings in the context of intracellular lipid storage and NLs’ cellular activity.

Neutral lipids (NLs) are an abundant class of cellular lipids. They are characterized by the total lack of charged chemical groups in their structure, and, as a consequence, they play a major role in intracellular lipid storage. NLs that carry a glycerol backbone, such as triacylglycerols (TGs) and diacylglycerols (DGs), are also involved in the biosynthetic pathway of cellular phospholipids, and they have recently been the subject of numerous structural investigations by means of atomistic molecular dynamics (MD) simulations. However, conflicting results on the physicochemical behavior of NLs were observed depending on the nature of the atomistic force field used. Here, we show that current phospholipid-derived CHARMM36 parameters for DGs and TGs cannot reproduce adequately interfacial properties of these NLs, due to excessive hydrophilicity at the glycerol-ester region. By following a CHARMM36-consistent parameterization strategy, we develop new parameters for both TGs and DGs that are compatible with both cutoff- based and Particle Mesh Ewald (PME) schemes for the treatment of Lennard Jones interactions. We show that our new parameters can reproduce interfacial properties of NLs and their behavior in more complex lipid assemblies. We discuss the implications of our findings in the context of intracellular lipid storage and NLs cellular activity.

Surface pressure-area isotherms of lipid monolayers at the air-water interface provide essential information about the structure and mechanical behaviour of lipid membranes. These curves can be readily obtained through Langmuir...