Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment

We present the results for CAPRI Round 50, the fourth joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of twelve targets, including six dimers, three trimers, and three higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly related templates were found for the individual subunits. Twenty-five CAPRI groups including eight automatic servers submitted ~1250 models per target. Twenty groups including six servers participated in the CAPRI scoring challenge submitted ~190 models per target. The accuracy of the predicted models was evaluated using the classical CAPRI criteria. The prediction performance was measured by a weighted scoring scheme that takes into account the number of models of acceptable quality or higher submitted by each group as part of their five top-ranking models. Compared to the previous CASP-CAPRI challenge, top performing groups submitted such models for a larger fraction (70–75%) of the targets in this Round, but fewer of these models were of high accuracy. Scorer groups achieved stronger performance with more groups submitting correct models for 70–80% of the targets or achieving high accuracy predictions. Servers performed less well in general, except for the MDOCKPP and LZERD servers, who performed on par with human groups. In addition to these results, major advances in methodology are discussed, providing an informative overview of where the prediction of protein assemblies currently stands.Cancer Research UK, Grant/Award Number: FC001003; Changzhou Science and Technology Bureau, Grant/Award Number: CE20200503; Department of Energy and Climate Change, Grant/Award Numbers: DE-AR001213, DE-SC0020400, DE-SC0021303; H2020 European Institute of Innovation and Technology, Grant/Award Numbers: 675728, 777536, 823830; Institut national de recherche en informatique et en automatique (INRIA), Grant/Award Number: Cordi-S; Lietuvos Mokslo Taryba, Grant/Award Numbers: S-MIP-17-60, S-MIP-21-35; Medical Research Council, Grant/Award Number: FC001003; Japan Society for the Promotion of Science KAKENHI, Grant/Award Number: JP19J00950; Ministerio de Ciencia e Innovación, Grant/Award Number: PID2019-110167RB-I00; Narodowe Centrum Nauki, Grant/Award Numbers: UMO-2017/25/B/ST4/01026, UMO-2017/26/M/ST4/00044, UMO-2017/27/B/ST4/00926; National Institute of General Medical Sciences, Grant/Award Numbers: R21GM127952, R35GM118078, RM1135136, T32GM132024; National Institutes of Health, Grant/Award Numbers: R01GM074255, R01GM078221, R01GM093123, R01GM109980, R01GM133840, R01GN123055, R01HL142301, R35GM124952, R35GM136409; National Natural Science Foundation of China, Grant/Award Number: 81603152; National Science Foundation, Grant/Award Numbers: AF1645512, CCF1943008, CMMI1825941, DBI1759277, DBI1759934, DBI1917263, DBI20036350, IIS1763246, MCB1925643; NWO, Grant/Award Number: TOP-PUNT 718.015.001; Wellcome Trust, Grant/Award Number: FC00100

Synergistic Effect of Crosslinked Organic-Inorganic Composite Protective Layer for High Performance Lithium Metal Batteries

Maintaining a stable interface of lithium metal anodes (LMAs) by implementing a protective layer is a promising approach in extending the cycle life of lithium metal batteries (LMBs). Nevertheless, designing a protective layer with desired physicochemical properties is still a challenging task. Herein, an inorganic-organic composite protective layer consisting of fluorinated graphene oxide (FGO) (inorganic part) and polyacrylic acid (PAA) (organic part) that are in situ crosslinked via poly(ethylene glycol) diglycidyl ether (PEGDE) into a robust network is reported. The mechanical strength of FGO and the elasticity of the polymeric network jointly suppress the unwanted dendritic Li growth while fluorine-functional groups in FGO induce an LiF-enriched interface. This balanced inorganic-organic composite protective layer facilitates charge transfer kinetics for enhanced lithium-ion diffusion at the interface. Utilizing this protective layer, LMB full-cells with LiFePO4 demonstrate negligible capacity loss for 100 cycles even under an extreme negative/positive capacity (N/P) ratio of 1.0. This study uncovers the possibility of highly robust, reliable LMBs by a sophisticatedly designed protective layer of widely used inorganic and organic components.N

eXplainable AI (XAI)-Based Input Variable Selection Methodology for Forecasting Energy Consumption

This research proposes a methodology for the selection of input variables based on eXplainable AI (XAI) for energy consumption prediction. For this purpose, the energy consumption prediction model (R2 = 0.871; MAE = 2.176; MSE = 9.870) was selected by collecting the energy data used in the building of a university in Seoul, Republic of Korea. Applying XAI to the results from the prediction model, input variables were divided into three groups by the expectation of the ranking-score (Fqvar) (10 ≤ Strong, 5 ≤ Ambiguous Weak Strong + Ambiguous group (R2 = 0.917; MAE = 1.859; MSE = 6.639) or the Strong group (R2 = 0.916; MAE = 1.816; MSE = 6.663) showed higher prediction results than other cases (p Strong group and the Strong + Ambiguous group (R2: p = 0.408; MAE: p = 0.488; MSE: p = 0.478). This means that when considering the input variables of the Strong group (Fqvar: Year = 14.8; E-Diff = 12.8; Hour = 11.0; Temp = 11.0; Surface-Temp = 10.4) determined by the XAI-based methodology, the energy consumption prediction model showed excellent performance. Therefore, the methodology proposed in this study is expected to determine a model that can accurately and efficiently predict energy consumption

Replacement Strategy of Insulators Established by Probability of Failure

Insulators comprise only 5% of the capital cost of transmission lines; they are accountable for 70% of line interruptions and 50% of maintenance costs of transmission lines. Major transmission lines situated in different parts of the world were mostly all constructed 30 years ago. These lines have either completed or are approaching the active life at 30 years. It is not possible to replace all insulators at a time in any utility. From a standpoint of consistency, it is quite important to locate insulators that require replacement prior to the occurrence of failure. Recalling these issues, a replacement strategy was modeled on insulator samples, operated at 154 kV, mechanical and electrical rating (M+E) 25,000 lbs and within the 10–50 years (Y) age group, collected in bulk for laboratory evaluation, based on the probability of mechanical failure (P(F)) of insulators. For conducting these studies, tensile load test such as combined electrical and mechanical failing load test was performed on selected 30 new and aged porcelain insulator samples from bulk to access recent condition. It was observed that insulators under service for 50 years manifested a decrease of 89.3% in quality factor (K), as compared to insulators within 10 years of service. A micro-structural study was carried out by using an optical microscope (OM) and a scanning electron microscope (SEM) for the further confirmation of previous evaluations. P(F) was derived by implementing Weibull distribution on the experimental observations. It was observed that insulators with an age of 50 years depicted a 2.7% increase in P(F), as compared to insulators with an age of 10 years. This article discussed a strategy for accessing the recent condition of new, aged bulk samples and the criteria of the replacement of the insulator string based on P(F)

Effects of yttrium on the oxidation behavior of Fe13Cr6AlY alloys under 1200 & DEG;C steam

FeCrAl alloys are a candidate material for accident-tolerant fuel cladding in nuclear power plants owing to their high-temperature oxidation resistance, which can be further enhanced by the addition of Y. The main objective of this study was to investigate the effects of Y on the oxidation behavior of Fe13Cr6Al alloys in a 1200 & DEG;C steam environment with varying Y concentrations. Initially, Y was present as intermetallic particles in the matrix, which were identified as YFe4Al8. Once the oxidation process began, Y-rich intermetallics served as Y reservoirs and caused two conflicting effects: Y segregation at the oxide grain boundaries and Y-rich oxide formation. The Y segregation caused the inward diffusion of oxygen to be dominant, which changed the oxide growth mechanism and led to enhanced oxidation resistance and oxide adherence. On the other hand, Y formed Y2O3 at the grain boundaries near the oxide/metal interface, which eventually became Y3Al5O12. The Y3Al5O12 pegs allowed rapid oxygen penetration into the metal substrate and caused internal oxidation. Therefore, there is an optimal Y content as a result of these conflicting effects of Y addition. The reticular structure was also carefully analyzed to determine any relationship with the Y-rich oxide pegs. The reticular structure observed on the oxidized surface was identified as Y3Al5O12, which was formed at the grain boundaries of the metal or buried in the Al oxide. The size of the reticular structure coincided with the grain size of the metal near the surface. Data Availability: The raw/processed data required to reproduce these findings cannot be shared at this time as the data also form part of an ongoing study. & COPY; 2023 Elsevier B.V. All rights reserved

Optimized renewable and sustainable electricity generation systems for Ulleungdo Island in South Korea

The South Korean government has long been attempting to reduce the nation’s heavy reliance on fossil fuels and increase environmental safety by developing and installing renewable power generation infrastructures and implementing policies for promoting the green growth of Korea’s energy industry. This study focuses on the use of independent renewable power generation systems in the more than 3000 officially affirmed islands off Korea’s coast and proposes a simulated solution to the electricity load demand on Ulleungdo Island that incorporates several energy sources (including solar, batteries, and wind) as well as one hydro-electric and two diesel generators. Recommendations based on the simulation results and the limitations of the study are discussed

Effect of the dielectric constant of a liquid electrolyte on lithium metal anodes

Lithium metal is considered one of the most promising anode materials for realizing high volumetric and gravimetric energy density, owing to the high specific capacity (∼3860 mAh g −1 ) and the low electrochemical potential of lithium (−3.04 V vs. the standard hydrogen electrode). However, undesirable dendritic lithium growth and corresponding instability of the solid electrolyte interphase prevent safe and long-term use of lithium metal anodes. This paper presents a simple electrolyte approach to enhance the performance of lithium metal batteries by tuning the dielectric constant of the liquid electrolyte. Electrolyte formulations are designed by changing the concentration of ethylene carbonate to have various dielectric constants. This study confirms that high ethylene carbonate content in a liquid electrolyte enhances the cycling performance of lithium metal batteries because the electric field intensity applied to the electrolyte is reduced in relation to the polarization of the electrolyte and thus allows smooth lithium plating and formation of a stable solid electrolyte interphase. We believe that this approach provides an important concept for electrolyte system design suitable to lithium metal batteries. © 2019 Elsevier Ltd1

High-harmonic generation from a flat liquid-sheet plasma mirror

High-harmonic radiation can be generated when an ultra-intense laser beam is reflected from an over-dense plasma, known as a plasma mirror. It is considered a promising technique for generating intense attosecond pulses in the extreme ultraviolet and X-ray wavelength ranges. However, a solid target used for the formation of the over-dense plasma is completely damaged by the interaction. Thus, it is challenging to use a solid target for applications such as time-resolved studies and attosecond streaking experiments that require a large amount of data. Here we demonstrate that high-harmonic radiation can be continuously generated from a liquid plasma mirror in both the coherent wake emission and relativistic oscillating mirror regimes. These results will pave the way for the development of bright, stable, and high-repetition-rate attosecond light sources, which can greatly benefit the study of ultrafast laser-matter interactions. © 2023. The Author(s).11Nsciescopu