Protein-ligand binding affinity plays an important role in drug discovery, especially during virtual screening and hit-to-lead optimization. Computational chemistry machine learning methods have been developed to investigate these tasks. Despite the encouraging performance, optimization are often studied separately by existing methods, partially because they performed sequentially discovery pipeline, thereby overlooking their interdependency complementarity. To address this problem, we...

Rainfall-induced shallow landslides are widespread throughout the world, and vegetation is frequently utilized to control them. However, in recent years, have continued occur during rainy season on vegetated slopes of Loess Plateau China. To better probe this phenomenon, we considered cover sensitivity analysis landslide hazards used transient rainfall infiltration grid-based regional slope stability (TRIGRS) model quantitatively describe impacts different types stability. Based information...

Small Modular Reactors (SMRs) are attracting wide attention due to their outstanding performance, extensive studies have been carried out for lead-based fast reactors (LFRs) that cooled with Lead or Lead-bismuth (LBE), and small modular natural circulation LFR is one of the promising candidates SMRs LFRs development. One challenges design master thermal-hydraulic performance in reactor primary circuit, while characteristics a coupled problem core thermal power, loop layout operating state...

In this study, the dynamic characteristics of accelerator-driven subcritical reactor (ADSR) under beam transients with high heterogeneity neutron flux in time-space are investigated. Multi-mode core few-group constants generated by three kinds fluxes: steady state ADSR, λ-eigenvalue fundamental wave, and α-eigenvalue wave. The proposed overcome limitation single constant two-step method that cannot consider variation density energy spectrum time space. Compared to existing different...

In this work, Langmuir−Blodgett (LB) technique was proposed to assemble the homogeneous and controlled films of carboxylic multiwalled carbon nanotubes-Nafion (c-MWCNTs-Nafion). Microstructure electrochemical performance LB c-MWCNTs-Nafion were characterized by AFM, SEM experiments. Moreover, film transferred surface glassy (GC) electrode fabricate voltametric amperometric sensor for codeine. The fabricated showed enhanced electrocatalytic behavior oxidation currents codeine are proportional...

To meet the numerous application demands of lead-bismuth reactors, different design optimization tasks need to be conducted on these reactors based existing reactor core solutions. However, is a challenging task because it complex, multi-dimensional, and nonlinear constrained problem. resolve issues improve efficiency optimization, new method, called KSM-OLHS-SEUMRE Kriging surrogate model (KSM), orthogonal Latin hypercube sampling (OLHS), space exploration unimodal region elimination...

The properties of nanopipettes largely relies on the materials modified onto inner wall, which allows for a vast extension their sensing capabilities. A challenge still exists to simultaneously enhance sensitivity and selectivity pH sensing, hinders practical application. Here we report insulin-modified with excellent response performance, were prepared by introducing insulin wall via two-step reaction silanization amidation. intensity based ion current rectification was significantly...

The properties of nanopipettes largely rely on the materials introduced onto their inner walls, which allow for a vast extension sensing capabilities. challenge simultaneously enhancing sensitivity and selectivity pH remains, hindering practical applications. Herein, we report insulin-modified with excellent response performances, were prepared by introducing insulin walls via two-step reaction involving silanization amidation. intensity based ion current rectification was significantly...

Antibodies are proteins produced by the immune system that recognize and bind to specific antigens, their 3D structures crucial for understanding binding mechanism designing therapeutic interventions. The specificity of antibody-antigen predominantly depends on complementarity-determining regions (CDR) within antibodies. Despite recent advancements in antibody structure prediction, quality predicted CDRs remains suboptimal. In this paper, we develop a novel refinement method termed FlowAB...

Due to the complex terrain and intense tectonic activity, harsh climate in Qinling-Daba Mountains, many landslides occur area. Most of these are extremely active, posing a serious threat safety property local residents. As mature deformation-monitoring technology, InSAR has been widely used landslide detection, but steep dense vegetation Mountains make detection challenging. Hence, it is important choose suitable data sources methods for via this This study was first collect ALOS/PALSAR−2...

The purpose of the study is to analyze breeding ratio a supercritical water cooled fast reactor (SCFR) and increase core SCFR. sensitivities assembly parameters, arrangements fuel nuclide components are analyzed. In seed rod diameter has higher conversion (CR) than coolant tube in blanket. Increasing heavy metal fraction good CR improvement. SCFR also increases with reasonable arrangement Pu isotope mass reduction fuel, which can achieve more negative void reactivity coefficient at same...

As wind power generation and photovoltaic are connected to the distribution network with high penetration rate, uncertainty of their output brings great challenges optimal scheduling problem network. This paper proposes an considering solar output. Program. scheme takes minimum expected value electricity purchase cost from main as objective function in several scenarios, uses improved whale algorithm solve problem. Finally, effectiveness proposed strategy is verified by example analysis.

The young tiger beetle has flexible body and two tough pliers, it can capture kill a bug in seconds. paper present the design of multi-actuator soft robot based on detailed morphological kinematic investigations beetle. 3D printing technology is used to fabricate crawling, steering occluding structures. Three actuators are designed mimic complex movement Actuator one actuator control turning, three bite action. Experiments carried out verify robot.