ABSTRACT
Recent advancements in protein docking site prediction have highlighted the limitations of traditional rigid docking algorithms, like PIPER, which often neglect critical stochastic elements such as solvent-induced fluctuations. These oversights can lead to inaccuracies in identifying viable docking sites due to the complexity of high-dimensional, stochastic energy manifolds with low regularity. To address this issue, our research introduces a novel model where the molecular shapes of ligands and receptors are represented using multi-variate Karhunen-Lo `eve (KL) expansions. This method effectively captures the stochastic nature of energy manifolds, allowing for a more accurate representation of molecular interactions.Developed as a plugin for PIPER, our scientific computing software enhances the platform, delivering robust uncertainty measures for the energy manifolds of ranked binding sites. Our results demonstrate that top-ranked binding sites, characterized by lower uncertainty in the stochastic energy manifold, align closely with actual docking sites. Conversely, sites with higher uncertainty correlate with less optimal docking positions. This distinction not only validates our approach but also sets a new standard in protein docking predictions, offering substantial implications for future molecular interaction research and drug development.
ABSTRACT
Non-aqueous redox flow batteries (RFBs) are highly attractive for grid-scale energy storage applications because of their independent design of energy and power, high energy density and efficiency, easy maintenance, and potentially low cost. In order to develop active molecules with large solubility, excellent electrochemical stability, and high redox potential for a non-aqueous RFB catholyte, herein, two flexible methoxymethyl groups had been attached to a famous redox-active tetrathiafulvalene (TTF) core. The strong intermolecular packing of the rigid TTF unit was effectively depressed, leading to a dramatically improved solubility of up to 3.1 M in conventional carbonate solvents. The performance of the obtained dimethoxymethyl TTF (DMM-TTF) was studied in a semi-solid RFB system with Li foil as the counter electrode. When using porous Celgard as the separator, the hybrid RFB with 0.1 M DMM-TTF had two high discharge plateaus at 3.20 and 3.52 V and a low capacity retention of 30.7% after 100 cycles at 5 mA cm-2. Replacing Celgard with a permselective membrane, the capacity retention was increased to 85.4%. Further increasing the concentration of DMM-TTF to 1.0 M and current density to 20 mA cm-2, the hybrid RFB exhibited a high volumetric discharge capacity of 48.5 A h L-1 and an energy density of 154 W h L-1. The capacity was maintained at 72.2% after 100 cycles (10.7 days). The great redox stability of DMM-TTF was revealed by UV-vis and 1H NMR tests and verified by density functional theory calculations. Therefore, the methoxymethyl group is an excellent group to increase the solubility while maintaining the redox capability of TTF for high-performance non-aqueous RFBs.
ABSTRACT
With the introduction of various subjects, such as clinical epidemiology and evidence-based medicine, the qualities and levels of Traditional Chinese Herbal Medicine (TCHM) in China improved substantially, and the processes of internationalization of Traditional Chinese Medicine (TCM) are further accelerated. Since, a variety of drug products in China have been approved for marketing in other countries, and approximately 10 products have submitted the IND application to FDA of United States, of which various Chinese herbal preparations such as compound Danshen dripping pills, Xingling granules, and HMPL-004 have been approved to be investigated in phase III clinical trials. In general, multi-center studies of TCHM are increasing with years, but most of the studies are performed in some certain country, and the actual international multi-center clinical trials are very rare. Number of SCI literatures on multi-center clinical trials of TCHM that published in the recent decade also showed increasing tendency with years, despite the evident reduction in the past 2 years due to the influence of COVID-19 pandemic. Of the multi-center clinical trials of TCHM that performed by mainland China and other oversees regions, except for Taiwan, China, nearly 70% were focused on classic Chinese medicinal formulae and Chinese patent medicine, while the other 30% were on dietary supplements and plant extracts. Facing the future, the "human experience" has attracted close attentions from researchers throughout the world. Effectively utilizing the historic "human experience" is an important method to vitalize potential of original scientific and technological resources of TCHM. Performing multi-center clinical trials with high qualities is still an essential method for TCHM in accessing the mainstream medicine market. In addition, it is also required to further improve the evaluation techniques and methods that not only meet the international standards but also meet the characteristics of TCHM. Furthermore, we should also focus on the TCHM specific clinical values and scientific reports.
ABSTRACT
Proton exchange membranes (PEMs) are an important type of vanadium redox flow battery (VRFB) separator that play the key role of separating positive and negative electrolytes while transporting protons. In order to lower the vanadium ion permeability and improve the proton selectivity of PEMs for enhancing the Coulombic efficiency of VRFBs, herein, various amounts of nano-sized SiO2 particles were introduced into a previously optimized sulfonated poly(arylene ether) (SPAE) PEMs through the acid-catalyzed sol-gel reaction of tetraethyl orthosilicate (TEOS). The successful incorporation of SiO2 was confirmed by FT-IR spectra. The scanning electron microscopy (SEM) images revealed that the SiO2 particles were well distributed in the SPAE membrane. The ion exchange capacity, water uptake, and swelling ratio of the PEMs were decreased with the increasing amount of SiO2, while the mechanical properties and thermal stability were improved significantly. The proton conductivity was reduced gradually from 93.4 to 76.9 mS cm-1 at room temperature as the loading amount of SiO2 was increased from 0 to 16 wt.%; however, the VO2+ permeability was decreased dramatically after the incorporation of SiO2 and reached a minimum value of 2.57 × 10-12 m2 s-1 at 12 wt.% of SiO2. As a result, the H+/VO2+ selectivity achieved a maximum value of 51.82 S min cm-3 for the composite PEM containing 12 wt.% of SiO2. This study demonstrates that the properties of PEMs can be largely tuned by the introduction of SiO2 with low cost for VRFB applications.
ABSTRACT
Many transport systems in the real world can be modeled as networked systems. Due to limited resources, only a few nodes can be selected as seeds in the system, whose role is to spread required information or control signals as widely as possible. This problem can be modeled as the influence maximization problem. Most of the existing selection strategies are based on the invariable network structure and have not touched upon the condition that the network is under structural failures. Related studies indicate that such strategies may not completely tackle complicated diffusion tasks in reality, and the robustness of the information diffusion process against perturbances is significant. To give a numerical performance criterion of seeds under structural failure, a measure has been developed to define the robust influence maximization (RIM) problem. Further, a memetic optimization algorithm (MA) which includes several problem-orientated operators to improve the search ability, termed RIMMA, has been presented to deal with the RIM problem. Experimental results on synthetic networks and real-world networks validate the effectiveness of RIMMA, its superiority over existing approaches is also shown.
