Zi Wang

Trend and change-point analyses of water quality time series data have important implications for pollution control and environmental decision-making. This paper developed a new approach to assess trends and change-points of water quality parameters by integrating locally weighted polynomial regression and segmented regression. Firstly, LWPR was used to pretreat the original water quality data into a smoothed time series to represent the long-term trend of water quality. Then, SegReg was used to identify the long-term trends and change-points of the smoothed time series. Finally, statistical tests were applied to determine the significance of the long-term trends and change-points. The efficacy of this approach was validated using a 10-year record of total nitrogen and chemical oxygen demand from Shanxi Reservoir watershed in eastern China. Results showed that this approach was straightforward and reliable for assessment of long-term trends and change-points on irregular water quality datasets. The reliability was verified by statistical tests and practical considerations for Shanxi Reservoir watershed. The newly developed integrated LWPR-SegReg approach is not only limited to the assessment of trends and change-points of water quality parameters but also has a broad application to other fields with long-term time series records.

Electron cryomicroscopy has been used to determine the atomic coordinates from density maps of biological assemblies. These models can be assessed by their overall fit to the experimental data and stereochemical information. However, these models do not annotate the actual density values of the atoms nor their positional uncertainty. Here, we introduce a computational procedure to derive an atomic model from a cryo- EM map with annotated metadata. The accuracy of such a model is validated by a faithful replication of the experimental cryo-EM map computed using the coordinates and associated metadata. The functional interpretation of any structural features in the model and its utilization for future studies can be made in the context of its measure of uncertainty. We applied this protocol to the 3.3-Å map of the mature P22 bacteriophage capsid, a large and complex macromolecular assembly.With this protocol, we identify and annotate previously undescribed molecular interactions between capsid subunits that are crucial to maintain stability in the absence of cementing proteins or cross-linking, as occur in other bacteriophages.

Plasmon-generated hot carriers are used in photovoltaic or photochemical applications. However, the interplays between the plasmon and single-particle excitations in nanosystems have not been theoretically addressed using ab initio methods. Here we show such interplays in a Ag 55 nanocluster using real-time time-dependent density functional theory simulations. We find that the disappearance of the zero-frequency peak in the Fourier transform of the band-to-band transition coefficient is a hallmark of the plasmon. We show the importance of the d-states for hot-carrier generations. If the single-particle d-to-s excitations are resonant to the plasmon frequency, the majority of the plasmon energy will be converted into hot carriers, and the overall hot-carrier generation is enhanced by the plasmon; if such resonance does not exist, we observe an intriguing Rabi oscillation between the plasmon and hot carriers. Phonons play a minor role in plasmonic dynamics in such small systems. This study provides guidance on improving plasmonic applications.