The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of...
Viruses are the most numerous biological form living in any ecosystem. Viral diseases affect not only people but also representatives of fauna and flora. The latest pandemic has shown how important it is for the scientific community to respond quickl...
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were...
The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represen...
We investigate the effects of water addition on a highly stereocontrolled fluorination of dienamine generated by α-branched enals and 6′-hydroxy-9-amino-9-deoxy-epi-quinidine with N-fluorobenzenesulfonimide (NFSI) in the presence of Br&os...
This study proposes a three-dimensional upper bound solution for estimating the soil thrust of tracked vehicles on saturated clay slopes. The present study considered block, triangular wedge, and trapezoidal wedge failure modes to formulate an upper...
The zinc metallopeptidase Pseudomonas elastase (LasB) is a virulence factor of Pseudomonas aeruginosa (P. aeruginosa), a pathogenic bacterium that can cause nosocomial infections. The present study relates the structural analysis of 118 N-alpha-merca...
After the Fukushima nuclear accident in Japan, whether the structural safety of the nuclear power plant (NPP) can be guaranteed under an earthquake has been of wide concern. Automatic seismic trip systems (ASTS) have been deployed in NPPs. There are...
When large liquefied natural gas (LNG) storage tanks are constructed on deep non-rock sites, soil–foundation–structure interaction (SFSI) alters the dynamic characteristics of the system and affects the actual control effectiveness of the...
Currently, SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) has infected people among all countries and is a pandemic as declared by the World Health Organization (WHO). SARS-CoVID-2 main protease is one of the therapeutic drug targets th...
Macao is a tourist city. It is home to the Ruins of Saint Paul’s, a unique 100-year-old landmark, which is still standing with manual maintenance, even after three fires and reconstruction events. Therefore, the continuous preservation of its c...
Seismic responses of Nuclear Island (NI) structures have great significance in the foundation adaptability analysis and the seismic design of equipment. However, with the increasing complexity of nuclear power site conditions, establishing a reasonab...
Soil–structure interaction (SSI) refers to the dynamic interaction between a structure and the surrounding soil on which it rests. The behavior of the soil can significantly affect the response of the building structure. In the context of civil...
In order to further study the dynamic response and damage status of the subway station structure and promote the development of the TOD (transit-oriented development) mode structure system, this paper proposes a calibration method for the seismic per...
Human serum albumin (HSA) is one of the main proteins in human blood plasma and serves as a molecular “taxi” transporting various compounds, including organic compounds, drugs, metal ions, etc., through the circulatory system throughout t...
The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) a...
Tumours are complex systems formed by cellular (malignant, immune, and endothelial cells, fibroblasts) and acellular components (extracellular matrix (ECM) constituents and secreted factors). A close interplay between these factors, collectively call...
A drug repurposing strategy could be a potential approach to overcoming the economic costs for diabetes mellitus (DM) treatment incurred by most countries. DM has emerged as a global epidemic, and an increase in the outbreak has led developing countr...
Characterization of the hydrated state of a protein is crucial for understanding its structural stability and function. In the present study, we have investigated the 3D hydration structure of the protein BPTI (bovine pancreatic trypsin inhibitor) by...
We present three dimensional particle-in-cell simulations of current-voltage characteristics of the hemispherical Langmuir probe (LAP), onboard the China Seismo-Electromagnetic Satellite (CSES). Using realistic plasma parameters and background magnet...
Hepcidin-25 was identified as the main iron regulator in the human body, and it by binds to the sole iron-exporter ferroportin. Studies showed that the N-terminus of hepcidin is responsible for this interaction, the same N-terminus that encompasses a...
The rapid development of three-dimensional (3D) laser scanning technology has provided a new technical means for the geometric accuracy evaluation of subway stations. With high precision and high efficiency, laser scanning technology can present the...