FoxA1/2-dependent epigenomic reprogramming drives lineage switching in lung adenocarcinoma.

The ability of cancer cells to undergo identity changes (i.e., lineage plasticity) plays a key role in tumor progression and response to therapy.

FoxA1/2-dependent epigenomic reprogramming drives lineage switching in lung adenocarcinoma.

The ability of cancer cells to alter their identity is essential for tumor survival and progression. Loss of the pulmonary lineage specifier NKX2-1 within KRAS-driven lung adenocarcinoma (LUAD) enhances tumor progression and results in a pulmonary-to-gastric lineage switch that is dependent upon the activity of pioneer factors FoxA1 and FoxA2; however, the underlying mechanism remains largely unknown. Here, we show that FoxA1/2 reprogram the epigenetic landscape of NKX2-1-negative LUAD to facilitate a gastric identity.

Planar Elongated B Structure in MB Clusters (M = Cu-Au).

Here, it is shown that the MB (M = Cu-Au) clusters' global minima consist of an elongated planar B fragment connected by an in-plane linear M fragment. This result is striking since this B planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations.

FoxA1 and FoxA2 control growth and cellular identity in NKX2-1-positive lung adenocarcinoma.

Changes in cellular identity (also known as histologic transformation or lineage plasticity) can drive malignant progression and resistance to therapy in many cancers, including lung adenocarcinoma (LUAD). The lineage-specifying transcription factors FoxA1 and FoxA2 (FoxA1/2) control identity in NKX2-1/TTF1-negative LUAD. However, their role in NKX2-1-positive LUAD has not been systematically investigated.

Bowl-shaped Cluster CuB : A Viable Global Minimum with Twofold Aromaticity.

A low-lying structure is revealed for the CuB cluster, which is bowl-shaped. It consists of a triangular CuB base and a B rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B perimeter.

Evidence of carbon-supported porphyrins pyrolyzed for the oxygen reduction reaction keeping integrity.

Fe(III) 5,10,15,20-(tetraphenyl)porphyrin chloride (FeTPP) and Co(III) 5,10,15,20-(tetraphenyl)porphyrin chloride (CoTPP) were adsorbed on carbon Vulcan and studied as electrocatalysts for the oxygen reduction reaction (ORR) before and after pyrolysis. The pyrolysis process was also simulated through ab initio molecular dynamic simulations and the minimum energy path for the O dissociation after the interaction with the metal center of the FeTPP and CoTPP were calculated. After the pyrolysis the FeTPP showed the best performances reducing O completely to HO with increased limiting current and lower overpotential.

Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube.

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The LiSi Zintl phase exhibits the NW , combined with Y-shaped Si structures. Interestingly, this NW could be assembled from the stacking of the LiSi aromatic cluster.

Oxygen Reduction Reaction at Penta-Coordinated Co Phthalocyanines.

From the early 60s, Co complexes, especially Co phthalocyanines (CoPc) have been extensively studied as electrocatalysts for the oxygen reduction reaction (ORR). Generally, they promote the 2-electron reduction of O to give peroxide whereas the 4-electron reduction is preferred for fuel cell applications. Still, Co complexes are of interest because depending on the chemical environment of the Co metal centers either promote the 2-electron transfer process or the 4-electron transfer.

Self-compensation in chlorine-doped CdTe.

Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (Cl and Cl) and complexes formed by Cl with the cadmium vacancy (Cl-V and 2Cl-V) and the Te antisite (Cl-Te). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap.

(Li Si ) : The Smallest Cluster-Assembled Materials Based on Aromatic Si Rings.

Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li Si ) systems consist of 2-5 Si aromatic units, surrounded by Li counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li Si cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.

Transient external force induces phenotypic reversion of malignant epithelial structures via nitric oxide signaling.

Non-malignant breast epithelial cells cultured in three-dimensional laminin-rich extracellular matrix (lrECM) form well organized, growth-arrested acini, whereas malignant cells form continuously growing disorganized structures. While the mechanical properties of the microenvironment have been shown to contribute to formation of tissue-specific architecture, how transient external force influences this behavior remains largely unexplored. Here, we show that brief transient compression applied to single malignant breast cells in lrECM stimulated them to form acinar-like structures, a phenomenon we term 'mechanical reversion.

Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation.

The energetics and diffusion of water molecules and hydrated ions (Na, Cl) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations. Pores of about 0.8 nm in diameter with different pore-edge passivations, with (H) and (O, H) atoms, were considered.