Synthesis and Raman spectroscopy of a layered SiS phase at high pressures.

Dichalcogenides are known to exhibit layered solid phases, at ambient and high pressures, where 2D layers of chemically bonded formula units are held together by van der Waals forces. These materials are of great interest for solid-state sciences and technology, along with other 2D systems such as graphene and phosphorene. SiS is an archetypal model system of the most fundamental interest within this ensemble.

Creating new layered structures at high pressures: SiS.

Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS, isoelectronic to SiO, CO and CS, is a material whose phases known experimentally up to 6 GPa exhibit 1D chain-like, 2D layered and 3D tetrahedral structures. We present highly predictive ab initio calculations combined with evolutionary structure search and molecular dynamics simulations of the structural and electronic evolution of SiS up to 100 GPa.

Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni(2.).

An integrated approach, combining atomistic molecular dynamics simulations, coarse-grained models, and solution NMR, was used to characterize the internal dynamics of HpNikR, a Ni-dependent transcription factor. Specifically, these methods were used to ascertain how the presence of bound Ni(2+) ions affects the stability of the known open, cis, and trans forms observed in the crystal structures of this protein as well as their interconversion capability. The consensus picture emerging from all the collected data hints at the interconversion of NikR among the three types of conformations, regardless of the content of bound Ni(2+).