The Dengue Virus Nonstructural Protein 1 (NS1) Interacts with the Putative Epigenetic Regulator DIDO1 to Promote Flavivirus Replication in Mosquito Cells.

Dengue virus (DENV) NS1 is a multifunctional protein essential for viral replication. To gain insights into NS1 functions in mosquito cells, the protein interactome of DENV NS1 in C6/36 cells was investigated using a proximity biotinylation system and mass spectrometry. A total of 817 mosquito targets were identified as protein-protein interacting with DENV NS1.

Influence of bidisperse self-assembled monolayer structure on the slip boundary condition of thin polymer films.

Alkylsilane self-assembled monolayers (SAMs) are often used as model substrates for their ease of preparation and hydrophobic properties. We have observed that these atomically smooth monolayers also provide a slip boundary condition for dewetting films composed of unentangled polymers. This slip length, an indirect measure of the friction between a given liquid and different solids, is switchable and can be increased [R.

Characterization of alkylsilane self-assembled monolayers by molecular simulation.

Self-assembled monolayers (SAM) of dodecyltrichlorosilane (DTS) and octadecyltrichlorosilane (OTS) on silica are studied by molecular dynamics simulations at 298 K and 1 bar. The coverage (number of alkylsilane molecules per surface area) is systematically varied. The results yield insight into the properties of the alkylsilane SAMs, which complement experimental studies from the literature.

Water adsorption in hydrophilic zeolites: experiment and simulation.

We have measured experimental adsorption isotherms of water in zeolite LTA4A, and studied the regeneration process by performing subsequent adsorption cycles after degassing at different temperatures. We observed incomplete desorption at low temperatures, and cation rearrangement at successive adsorption cycles. We also developed a new molecular simulation force field able to reproduce experimental adsorption isotherms in the range of temperatures between 273 K and 374 K.

On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments.

Increasing the resistance to humid environments is mandatory for the implementation of isoreticular metal-organic frameworks (IRMOFs) in industry. To date, the causes behind the sensitivity of [Zn(4)(μ(4)-O)(μ-bdc)(3)](8)(IRMOF-1; bdc=1,4-benzenedicarboxylate) to water remain still open. A multiscale scheme that combines Monte Carlo simulations, density functional theory and first-principles Born-Oppenheimer molecular dynamics on IRMOF-1 was employed to unravel the underlying atomistic mechanism responsible for lattice disruption.

Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation.

The adsorption of several quadrupolar and nonpolar gases on the Metal Organic Framework Cu-BTC has been studied by combining experimental measurements and Monte Carlo simulations. Four main adsorption sites for this structure have been identified: site I close to the copper atoms, site I' in the bigger cavities, site II located in the small octahedral cages, and site III at the windows of the four open faces of the octahedral cage. Our simulations identify the octahedral cages (sites II and III) and the big cages (site I') as the preferred positions for adsorption, while site I, near the copper atoms, remains empty over the entire range of pressures analyzed due to its reduced accessibility.

Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks.

We use Monte Carlo simulations to study the adsorption and separation of the natural gas components in IRMOF-1 and Cu-BTC metal-organic frameworks. We computed the adsorption isotherms of pure components, binary, and five-component mixtures analyzing the siting of the molecules in the structure for the different loadings. The bulk compositions studied for the mixtures were 50 : 50 and 90 : 10 for CH4-CO2, 90 : 10 for N2-CO2, and 95 : 2.