Molecular dynamics study of imidazolium ionic liquids and molecular solvents: insights into microstructure and transport phenomena by Dmytro Dudariev, Yaroslav Kolesnik, Abdenacer Idrissi, Oleg Kalugin

“…In current work twelve mixtures of ionic liquids (ILs), in particular 1-butyl-3-methylimdazolium (C4mim+) with tetrafluoroborate (BF4-), hexafluorophosphate (PF6-), trifluoromethanesulfonate (TFO-) and bis(trifluoromethane)sulfonimide (TFSI-) with molecular solvents such as acetonitrile (AN), propylene carbonate (PC) or gamma butyrolactone (γ-BL) were studied by the molecular dynamics simulation technique. The local structure of the mixtures was studied in the framework of radial distribution functions (RDFs) and running coordination numbers (RCNs) that showed the particular behavior in AN and TFSI- systems. …”
Get full text

Anti-Inflammatory Potentials of β-Ketoester Derivatives of N-Ary Succinimides: In Vitro, In Vivo, and Molecular Docking Studies by Yahya S. Alqahtani, Muhammad Saeed Jan, Mater H. Mahnashi, Bandar A. Alyami, Ali O. Alqarni, Umer Rashid, Fawad Mahmood, Muhammad Tariq, Abdul Sadiq

“…Binding orientations and energy values computed via docking simulations support the results of the experimental in vitro evaluation.…”
Get full text

Exploring the shared mechanism of fatigue between systemic lupus erythematosus and myalgic encephalomyelitis/chronic fatigue syndrome: monocytic dysregulation and drug repurposing by Daisi Zheng, Xiaolong Li, Peicheng Wang, Qingmiao Zhu, Zhiyan Huang, Ting Zhao

“…Additionally, an inflammation model was established using THP-1 cells to simulate monocyte activation in both diseases in vitro, and RT-qPCR was used to validate the expression of the key targets. …”
Get full text

Mathematical analysis of steady-state solutions in compartment and continuum models of cell polarization by Zhenzhen Zheng, Ching-Shan Chou, Tau-Mu Yi, Qing Nie

“…Through both analysis and simulations, we find that stronger positive feedback, reduced diffusion, and a shallower ligand gradient all result in more steady-state solutions, although most of these are not optimally aligned with the gradient. …”
Get full text

Robust Trading Decision-Making Model for Demand-Side Resource Aggregators Considering Multi-Objective Cluster Aggregation Optimization by Fei Liu, Shaokang Qi, Shibin Wang, Xu Tian, Liantao Liu, Xue Zhao

“…Finally, robust optimization theory is adopted to cope with the uncertainty of demand-side resource responsiveness, the robust transaction decision model of demand-side resource aggregator is constructed, and a community in Henan Province is selected for simulation analysis to verify the validity and applicability of the proposed model. …”
Get full text

Elucidation of α-glucosidase inhibitory activity and UHPLC-ESI-QTOF-MS based metabolic profiling of endophytic fungi Alternaria alternata BRN05 isolated from seeds of Swietenia mac... by Piyush Kumar, Sai Anand Kannakazhi Kantari, Ranendra Pratap Biswal, Prasanth Ghanta, Malleswara Dharanikota

“…Molecular Dynamics (MD) simulations of 3’,4’,7-trihydroxyisoflavanone (THF) and alternariol 9-methyl ether (AME) from EQS, exhibiting high binding energies (-7.5 and -7 kcal/mol, respectively), were performed to investigate their interactions with human intestinal α-glucosidase. …”
Get full text

Established Numerical Techniques for the Structural Analysis of a Regional Aircraft Landing Gear by F. Caputo, A. De Luca, A. Greco, A. Marro, A. Apicella, R. Sepe, E. Armentani

“…Concerning the 3D full-FE investigation, the analysis has been simulated by means of Ls-Dyna® software. A good level of accuracy has been achieved by all the developed numerical methods.…”
Get full text

Catastrophe Mechanism of Stress-Fissure Coupling Field in Mining Close Distance Seams in Southwest China by Suo Jie, Li Zhen-hua, Huang Cun-han, Cao Zheng-zheng, Xu You-lin, Chen Zu-guo

“…When the working face in 9# coal seam advances to 340 m in numerical simulation, the maximum opening of the overburden fractures is 51.16 mm. …”
Get full text

Soil Erosion Process Under the Combined Action of Water and Gravity on Red Soil Slope by ZHANG Xiaohan, MA Lan, YU Chong, WU Zhiwei, WANG Jie

“…Through the method of artificial simulation of continuous rainfall in the field, the influence of gravel content on soil erosion process and its synergistic change rule under the combined action of water and gravity were discussed. …”
Get full text

Probabilistic estimation of rheological properties in subduction zones using sequences of earthquakes and aseismic slip by Tobias Köhne, Rishav Mallick, Mark Simons

“…In this study, we present a framework to estimate key rheological parameters of a subduction zone plate interface using simulations of sequences of earthquakes and aseismic slip, constrained by pre- and postseismic surface displacement timeseries. …”
Get full text

Experimental assessment of Acanthopagrus schlegelii biomass based on environmental DNA technology by Yan Liu, Mengyi Zhang, Liangming Wang, Changping Yang, Yukai Yang, Qijian Xie, Manting Liu, Cheng Chen, Chunbin Jia, Binbin Shan

“…It also analyzed the influence of salinity and biomass on the concentration of eDNA in water. Through model simulations, the variation patterns of A. schlegelii eDNA were revealed. …”
Get full text

Advanced Path Planning for UAV Swarms in Smart City Disaster Scenarios Using Hybrid Metaheuristic Algorithms by Mohammed Sani Adam, Nor Fadzilah Abdullah, Asma Abu-Samah, Oluwatosin Ahmed Amodu, Rosdiadee Nordin

“…This paper presents a novel hybrid path planning approach combining affinity propagation clustering (APC) with genetic algorithms (GA), aimed at maximizing coverage, and ensuring quality of service (QoS) compliance across diverse environmental conditions. Comprehensive simulations conducted in suburban, urban, dense urban, and high-rise urban environments demonstrated the efficacy of the APC-GA approach. …”
Get full text

Identification of a putative novel polycyclic aromatic hydrocarbon-biodegrading gene cluster in a marine Roseobacteraceae bacterium Sagittula sp. MA-2 by Mayuko Abe, Miharu Sakai, Robert A. Kanaly, Jiro F. Mori

“…Catabolic functions of the enzymes encoded in strain MA-2 were predicted through the profiling of phenanthrene biotransformation products by liquid chromatography-electrospray ionization high-resolution mass spectrometry and substrate docking simulations using predicted three-dimensional structures of selected proteins, and phenanthrene biodegradation pathways were proposed. …”
Get full text

The Adverse Impact of Muddy Laminae on Conventional SAGD Performance and Improvement Strategy with the Multilateral Well Pattern by Yang Yu, Shangqi Liu, Yu Bao, Lixia Zhang, Jia Xie, Yang Liu, Guangyue Liang, Jiuning Zhou

“…In the research reported here, the reservoir numerical simulation approach is applied to conduct the research. …”
Get full text

Pretreatment with AM1241 Enhances the Analgesic Effect of Intrathecally Administrated Mesenchymal Stem Cells by Junran Xie, Jinxuan Ren, Na Liu, Chengwei Wu, Dongju Xiao, Huanyu Luo, Jingxian Du

“…In an in vitro experiment, AM1241 could enhance the release of TGF-β1 in the supernatant of BMSCs after lipopolysaccharide (LPS) simulation. Taken together, the findings of the current study show that i.t. administration of AM1241-treated mesenchymal stem cells has a positive effect on analgesia and that TGF-β1 and p-ERK1/2 may be the molecular signaling pathway involved in this process.…”
Get full text

Research on path planning for coal mine rescue robots by ZHU Hongbo, YIN Hongliang

“…Finally, if the robot detects unknown obstacles while traveling along the global path, the DWA, guided by the global path, enables dynamic local obstacle avoidance. Simulation results show that: ① In static environments, the path search time using the HSTA*-G-DWA algorithm is reduced by 81.82% and 64.63% on average compared to the traditional A* and bidirectional A* algorithms, respectively, with improved path safety and smoothness. ② In unknown environments, the HSTA*-G-DWA algorithm can avoid unknown obstacles in real time, reducing the path length by 10.34%, 14.28%, and 2.45% compared to the rapidly-exploring random tree (RRT) algorithm, the improved A* algorithm, and existing integrated algorithms, respectively. …”
Get full text

The feasibility of implementing a digital pregnancy and postpartum support program in the Midwestern United States and the association with maternal and infant health by Colleen J. Klein, Matthew Dalstrom, William F. Bond, Jeremy McGarvey, Melinda Cooling, Katelyn Zumpf, Lisa Pierce, Brad Stoecker, Jonathan A. Handler

Get full text

Identifying Preferred Features of Influenza Vaccination Programs Among Chinese Clinicians Practicing Traditional Chinese Medicine and Western Medicine: Discrete Choice Experiment by Liuren Zhang, Linchen Chu, Maria E Sundaram, Yi Zhou, Xiu Sun, Zheng Wei, Chuanxi Fu

“…MethodsWe conducted a discrete choice experiment with a national sample of 3085 Chinese clinicians from various hospital levels (n=1013 practicing TCM) from January to May 2022. Simulations from choice models using the experimental data generated the coefficients of preference and predicted the uptake rate of different influenza vaccination programs. …”
Get full text

THE RESULTS OF MODULAR ENDOPROSTHESIS OF PERIACETABULAR REGION IN TUMOR LESIONS OF THE ACETABULUM AND HIP JOINT by G. D. Iluridze, V. Yu. Karpenko, V. A. Derzhavin, A. V. Bukharov

“…Currently, one of the most modern methods of reconstruction of the pelvic bones is the use of modular endoprostheses based on the conical leg, the advantage of which is the ability to intraoperatively simulate an endoprosthesis that best meets the specific clinical situation. …”
Get full text

Evolution and Recent Radiation Therapy Advancement in Uganda: A Precedent on How to Increase Access to Quality Radiotherapy Services in Low- and Middle-Income Countries by Awusi Kavuma, Solomon Kibudde, Daniel Kanyike, Joseph Kigula-Mugambe, Tianyu Zhao, Hiram Gay, Baozhou Sun, Jackson Orem

“…The early years were characterized by foundational developments, such as the installation of the first teletherapy units, low-dose-rate brachytherapy units, and conventional simulators, and the recognition of radiation oncologists and medical physicist professionals laid the groundwork for radiotherapy treatment modalities. …”
Get full text