Generative β-hairpin design using a residue-based physicochemical property landscape.

De novo peptide design is a new frontier that has broad application potential in the biological and biomedical fields. Most existing models for de novo peptide design are largely based on sequence homology that can be restricted based on evolutionarily derived protein sequences and lack the physicochemical context essential in protein folding. Generative machine learning for de novo peptide design is a promising way to synthesize theoretical data that are based on, but unique from, the observable universe.

First-Principles Study of a MoS-PbS van der Waals Heterostructure Inspired by Naturally Occurring Merelaniite.

Vertically stacked, layered van der Waals (vdW) heterostructures offer the possibility to design materials, within a range of chemistries and structures, to possess tailored properties. Inspired by the naturally occurring mineral merelaniite, this paper studies a vdW heterostructure composed of a MoS monolayer and a PbS bilayer, using density functional theory. A commensurate 2D heterostructure film and the corresponding 3D periodic bulk structure are compared.

Investigation of N adsorption on FeO(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory.

Reactions on iron oxide surfaces are prevalent in various chemical processes from heterogeneous catalysts to minerals. Nitrogen (N) is known to dissociate on iron surfaces, a precursor for ammonia production in the Haber-Bosch process, where the dissociation of N is the limiting step in the reaction under equilibrium conditions. However, little is known about N adsorption on other iron-based materials, such as iron oxide surfaces that are ubiquitous in soils, steel pipelines, and other industrial materials.

Tailoring of the electronic property of Zn-BTC metal-organic framework ligand functionalization: an investigation.

Metal-organic frameworks (MOFs) are porous materials of recent interest due to their promising properties for technological applications. In this paper, the structure-property relationships of pristine and functionalized Zn-BTC (Zn(BTC)) MOFs are investigated. The results based on density functional theory (DFT) find that MOFs with coordinatively saturated secondary building units (SBU) are metallic, and MOFs with coordinatively unsaturated SBU are semi-conducting.