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We demonstrate a combined experimental and computational approach for the quantitative characterization of lateral interactions between membrane-associated proteins. In particular, weak, lateral (cis) interactions between E-cadherin extracellular domains tethered to supported lipid bilayers, were studied using a combination of dynamic single-molecule Förster Resonance Energy Transfer (FRET) and kinetic Monte Carlo (kMC) simulations. Cadherins are intercellular adhesion proteins that assemble into clusters at cell-cell contacts through cis- and trans- (adhesive) interactions. A detailed and quantitative understanding of cis-clustering has been hindered by a lack of experimental approaches capable of detecting and quantifying lateral interactions between proteins on membranes. Here single-molecule intermolecular FRET measurements of wild-type E-cadherin and cis-interaction mutants combined with simulations demonstrate that both nonspecific and specific cis-interactions contribute to lateral clustering on lipid bilayers. Moreover, the intermolecular binding and dissociation rate constants are quantitatively and independently determined, demonstrating an approach that is generalizable for other interacting proteins. [ABSTRACT FROM AUTHOR]

The thermal compression deformation behavior of homogenized Mg–5Zn–1Mn (wt.%) alloy was systematically investigated over the temperature and strain rate ranges of 285–345 °C and 0.001–1 s−1, respectively. The constitutive model and thermal processing diagrams were established. The microstructure evolution process and dynamic recrystallization (DRX) mechanisms were analyzed. The results demonstrate that the flow stress curves of the ZM51 alloy exhibit prominent DRX characteristics. The peak stress can be improved by decreasing the deformation temperature or increasing the strain rate. A finite element simulation is performed, and the Arrhenius constitutive model can accurately depict the plastic flow process of the alloy with strain correction, and the average activation energy is about 143.821 kJ/mol. Both the percentage DRX and the DRX grain size are found to be sensitive to the applied deformation conditions, including temperature, strain rate, and true strain. The formation of DRX grains promotes the weakness of the texture and the refinement of the grains. Grain boundaries nucleation (including discontinuous and continuous DRX) and particle-stimulated nucleation (PSN) are the main DRX mechanisms. Based on the processing map, ZM51 alloy is suitable for large plastic deformation by multi-pass forging. The optimum processing temperature is 345 °C, and as the degree of plastic deformation increases, the strain rate can be suitably increased. Local plastic flow and microcracking at grain boundaries are the primary instability mechanisms of the alloy.

Effects of trimethylamine-N-oxide (TMAO) on hydrophobic and charge-charge interactions are investigated using molecular dynamics simulations. Recently, these interactions in model peptides and in the Trp-Cage miniprotein have been reported to be strongly affected by TMAO. Neopentane dimers and Na+Cl- are used, here, as models for hydrophobic and charge-charge interactions, respectively. Distance-dependent interactions, i.e., potential of mean force, are computed using an umbrella sampling protocol at different temperatures which allows us to determine enthalpy and entropic energies. We find that the large favorable entropic energy and the unfavorable enthalpy, which are characteristic of hydrophobic interactions, become smaller when TMAO is added to water. These changes account for a negligible effect and a stabilizing effect on the strength of hydrophobic interactions for simulations performed with Kast and Netz models of TMAO, respectively. Effects of TMAO on the enthalpy are mainly due to changes in terms of the potential energy involving solvent-solvent molecules. At the molecular level, TMAO is incorporated in the solvation shell of neopentane which may explain its effect on the enthalpy and entropic energy. Charge-charge interactions become stronger when TMAO is added to water because this osmolyte decreases the enthalpic penalty of bringing Na+ and Cl- close together mainly by affecting ion-solvent interactions. TMAO is attracted to Na+, becoming part of its solvation shell, whereas it is excluded from the vicinity of Cl-. These results are more pronounced for simulation performed with the Netz model which is more hydrophobic and has a larger dipole moment compared to the Kast model of TMAO. [ABSTRACT FROM AUTHOR]

Pedestrian commercial streets are an important part of a city. However, the open outdoor street is easily affected by the external climate, and a poor microclimate environment can indirectly affect the volume of visitors to the commercial street. This paper takes pedestrian commercial streets in regions with hot summers and cold winters as the research object in order to obtain reasonable prototypes of street space. Adopting the experimental method of controlling variables, microclimate simulation analysis is conducted on different street flow lines, various locations of open space, and the different greening arrangements of typical street spaces. This paper also proposes design strategies for improving the microclimate environment, such as reserving ventilation passages in the dominant wind direction, setting up air buffer areas to increase the “wind storage” effect, building an open space in the upwind direction to increase the “wind absorption” effect, preventing planar greening space from hindering airflow in streets with poor ventilation, and establishing planar green space in the upwind direction to increase the coverage of the cooling effect of plants. In this paper, comfort in the outdoor microclimate comfort is taken into consideration in commercial street design, aiming to achieve the revitalization of commercial streets through “micro renovation” and provide some reference for the future design of commercial streets.