A5101526692- Spectroscopy and Quantum Chemical Studies
- Electrochemical Analysis and Applications
- Electrochemical sensors and biosensors
- Surfactants and Colloidal Systems
- Biotin and Related Studies
- Manufacturing Process and Optimization
- Carbon Dioxide Capture Technologies
- Maritime Navigation and Safety
- Proteins in Food Systems
- Polymer Nanocomposites and Properties
- Advanced Wireless Communication Technologies
- CO2 Reduction Techniques and Catalysts
- Nuclear Engineering Thermal-Hydraulics
- Catalysts for Methane Reforming
- Fluid Dynamics and Heat Transfer
- Additive Manufacturing and 3D Printing Technologies
- Bone Tissue Engineering Materials
- Polymer composites and self-healing
- Advanced Computational Techniques and Applications
- Power Systems and Technologies
- Cooperative Communication and Network Coding
- Topology Optimization in Engineering
- Petroleum Processing and Analysis
- Hydrocarbon exploration and reservoir analysis
- Molecular Junctions and Nanostructures
China National Petroleum Corporation (China)
2025
South China University of Technology
2021-2024
NARI Group (China)
2024
Southwest China Institute of Electronic Technology
2022
Northeastern University
2022
ABSTRACT In this study, we employed high‐throughput all‐atom molecular dynamics simulations to calculate the adsorption properties of various carbon chain lengths and branching forms phosphate ester anions on metal surfaces. Two layers concurrent parallel algorithms were applied in calculations. The results indicate that both length influence magnitude free energy. Longer chains result larger energy, while more complex lead smaller analysis suggests complexity have dual effects. As...
Protein adsorption at oil-water interfaces has received much attention in applications of food emulsion and biocatalysis. The protein activity is influenced by the orientation conformation. oil polarity expected to influence conformation adsorbed proteins modulating intermolecular interactions. Hence, it possible tune stability varying polarity. Martini v3.0-based coarse-grained molecular dynamics (CGMD) simulations were employed investigate effect on hydrophobin (HFBI) Candida antarctica...
Hydrophobins, a new class of potential protein emulsifiers, have been extensively employed in the food, pharmaceutical, and chemical industries. However, knowledge underlying molecular mechanism adsorption at oil–water interface remains elusive. In this study, all-atom dynamics simulations were performed to probe orientation conformation change II hydrophobin HFBI cyclohexane–water interface. It was proposed that hydrophobic dipole could be used quantitatively predict adsorbed HFBI....
The immobilization of acetylcholinesterase on different nanomaterials has been widely used in the field amperometric organophosphorus pesticide (OP) biosensors. However, molecular adsorption mechanism a nanomaterial's surface is still unclear. In this work, multiscale simulations were utilized to study behavior from Torpedo californica (TcAChE) amino-functionalized carbon nanotube (CNT) (NH2-CNT), carboxyl-functionalized CNT (COOH-CNT) and pristine surfaces. simulation results show that...
Hydroxyapatite (HAP) is one of the most important inorganic components in biological minerals such as bones and teeth. More than 90% total citrate accumulated human other biomineralized tissues. In addition, mineralizing proteins are enriched glutamate aspartate residues, which for their mineral-regulating properties. However, how ions (CITs) and/or acidic amino acids regulate formation HAP still unclear. this work, molecular dynamics simulations were performed to study CIT regulates...
Device-to-device (D2D) communication is a promising technology which can improve the spectrum efficiency of cellular networks. Despite abundant research on resource allocation and interference cancellation for D2D communication, few works discuss how realized within communication. In this paper, we propose symmetric cooperative architecture combining security energy efficiency, in users 5G networks adaptively select mode among cellular, direct D2D, relay-assisted according to...
The current substation has a large number of relatively isolated subsystems, and the data interaction is difficult, which not conducive to rapid development advanced applications such as panorama display, business linkage trend prediction. construction cost will be considered again for new developed, value cannot fully explored. This article collects all-element from each power zone in substation, classifies different types data, constructs resource pool, develops unified calling interface...
In this work, the adsorption behavior of cytochrome c (Cyt-c) on five different self-assembled monolayers (SAMs) (i.e., CH3-SAM, OH-SAM, NH2-SAM, COOH-SAM, and OSO3−-SAM) was studied by combined parallel tempering Monte Carlo molecular dynamics simulations. The results show that Cyt-c binds to CH3-SAM through a hydrophobic patch (especially Ile81) undergoes slight reorientation, while OH-SAM is relatively weak. cannot stably bind lower surface charge density (SCD, 7% protonation) NH2-SAM...