An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning.

The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which has powered cheminformatics since the late 1980s. However, the design of elemental components and their structural arrangement in solid-state materials to achieve certain desired properties is still a long-standing challenge in physics, chemistry and biology. This is primarily due to, unlike molecular inverse design, the lack of an invertible crystal representation that satisfies translational, rotational, and permutational invariances.

Transcriptome-wide identification of single-stranded RNA binding proteins.

RNA-protein interactions are precisely regulated by RNA secondary structures in various biological processes. Large-scale identification of proteins that interact with particular RNA structure is important to the RBPome. Herein, a kethoxal assisted single-stranded RNA interactome capture (KASRIC) strategy was developed to globally identify single-stranded RNA binding proteins (ssRBPs).

Fractal-inspired soft deployable structure: a theoretical study.

The study of soft deployable structures is an emergent field that is highly correlated with metamaterial design, soft robotics, medical devices, etc. This paper studies a novel two-dimensional (2D) soft deployable structure that has a fractal layout with hierarchically coupled thin walls, which buckles upon actuation and deforms into a "peacock tail" pattern that is over 10 fold its original dimension. Large deflection theory and finite-element (FE) modeling are used to characterize its mechanical performance and to investigate its potential application in multiple fields.

Hydrothermal synthesis of nitrogen and copper co-doped carbon dots with intrinsic peroxidase-like activity for colorimetric discrimination of phenylenediamine isomers.

Carbon dots doped with nitrogen and copper have been synthesized via a hydrothermal method. They possess favorable peroxidase-like catalytic activity over a wide range of pH values and temperatures. Specifically, they were used to catalyze the oxidation of ortho- and para-phenylenediamine (OPD and PPD) by HO.

Gating and inactivation of mechanosensitive channels of small conductance: A continuum mechanics study.

Mechanosensitive channels of small conductance (MscS) in Escherichia coli (E. coli) serve as a paradigm for understanding the gating behaviors of the MscS family of ion channels. In this work, we develop a continuum mechanics framework to explore the conformational states of MscS during the gating transition.

A phosphorylethanolamine-functionalized super-hydrophilic 3D graphene-based foam filter for water purification.

A phosphorylethanolamine-functionalized graphene foam (PNGF) has been proposed as an active filtration material for the capture and removal of heavy metal ions in water. Benefiting from its abundant hydrophilic portion of oxygen, nitrogen and phosphorus groups, the PNGF is super-hydrophilic. The selected heavy metal ions, Pb(II) and Cd(II), could be rapidly and efficiently absorbed within 10min using the PNGF through a filtration model, which is obviously less time compared with the several hours or even longer time when employing the traditional shaking or stirring model.

The catalytic effect of HO on the hydrolysis of CO in hydrated clusters and its implication in the humidity driven CO air capture.

The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO with n = 1-8 water molecules is investigated using an ab initio method.

Self-assembled nanocapsules in water: a molecular mechanistic study.

The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble into a nanocapsule. The nanocapsules formed were stable in aqueous solution under ambient conditions, and the pressure inside the nanocapsule was much higher than the ambient pressure due to the van der Waals interactions between the two parts of the nanocapsule.

Capture CO2 from Ambient Air Using Nanoconfined Ion Hydration.

Water confined in nanoscopic pores is essential in determining the energetics of many physical and chemical systems. Herein, we report a recently discovered unconventional, reversible chemical reaction driven by water quantities in nanopores. The reduction of the number of water molecules present in the pore space promotes the hydrolysis of CO3(2-) to HCO3(-) and OH(-).

Relationship of herpes simplex encephalitis and transcranial direct current stimulation--a case report.

We report a rare case of relapsing herpes simplex encephalitis in a-37-year-old patient which was previously confirmed by positive polymerase chain reaction, herpes simplex virus (HSV) type1 IgG antibodies in cerebrospinal fluid and characterized on MRI. During the first admission, he was treated with continuous acyclovir treatment for one month with clinical improvement except for residual aphasia, for which he received a course of outpatient transcranial direct current stimulation (tDCS). A constant current of 1.

Small-molecule RORγt antagonists inhibit T helper 17 cell transcriptional network by divergent mechanisms.

We identified three retinoid-related orphan receptor gamma t (RORγt)-specific inhibitors that suppress T helper 17 (Th17) cell responses, including Th17-cell-mediated autoimmune disease. We systemically characterized RORγt binding in the presence and absence of drugs with corresponding whole-genome transcriptome sequencing. RORγt acts as a direct activator of Th17 cell signature genes and a direct repressor of signature genes from other T cell lineages; its strongest transcriptional effects are on cis-regulatory sites containing the RORα binding motif.