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  • Open Access

    ARTICLE

    SBL-JP-0004: A promising dual inhibitor of JAK2 and PI3KCD against gastric cancer

    HASSAN M. OTIFI*

    Oncology Research, Vol.33, No.1, pp. 235-243, 2025, DOI:10.32604/or.2024.055677 - 20 December 2024

    Abstract Background: Gastric cancer (GC) remains a global health burden and is often characterized by heterogeneous molecular profiles and resistance to conventional therapies. The phosphoinositide 3-kinase and PI3K and Janus kinase (JAK) signal transducer and activator of transcription (JAK-STAT) pathways play pivotal roles in GC progression, making them attractive targets for therapeutic interventions. Methods: This study applied a computational and molecular dynamics simulation approach to identify and characterize SBL-JP-0004 as a potential dual inhibitor of JAK2 and PI3KCD kinases. KATOIII and SNU-5 GC cells were used for in vitro evaluation. Results: SBL-JP-0004 exhibited a robust binding affinity for… More >

  • Open Access

    ARTICLE

    Mechanical Properties of Copper with Dendritic Silver Inclusions: Insights from Molecular Dynamics Simulations

    Nicolás Amigo*

    CMC-Computers, Materials & Continua, Vol.81, No.3, pp. 3665-3678, 2024, DOI:10.32604/cmc.2024.059895 - 19 December 2024

    Abstract This study explores the mechanical behavior of single-crystal copper with silver inclusions, focusing on the effects of dendritic and spherical geometries using molecular dynamics simulations. Uniaxial tensile tests reveal that dendritic inclusions lead to an earlier onset of plasticity due to the presence of high-strain regions at the complex inclusion/matrix interfaces, whereas spherical inclusions exhibit delayed plasticity associated with their symmetric geometry and homogeneous strain distribution. During the plastic regime, the dislocation density is primarily influenced by the volume fraction of silver inclusions rather than their shape, with spherical inclusions showing the highest densities due… More >

  • Open Access

    ARTICLE

    Molecular Dynamics Study on Hydrothermal Response of PNIPAM: From Single Chain to Cross-Linked Polymer

    Xianzhi Chen1, Dong Niu1,*, Hongtao Gao1, Mu Du2,3,*

    Frontiers in Heat and Mass Transfer, Vol.22, No.6, pp. 1743-1760, 2024, DOI:10.32604/fhmt.2024.058274 - 19 December 2024

    Abstract Thermosensitive hydrogel can integrate vapor molecular capture, in-situ liquefaction, and thermal-induced water release for freshwater capture. This study aimed to examine the dynamic behavior of poly (N-isopropylacrylamide) (PNIPAM) single chain and cross-linking thermosensitive hydrogel through molecular dynamics simulation. Specifically, the impact of lower critical solution temperature (LCST) on the conformation of polymer chain and the interaction between water and polymer chain were also investigated. The polymer chain conformation underwent a transition from coil to globule when the temperature exceeded the LCST, indicating the temperature responsiveness of PNIPAM. Additionally, thermosensitive hydrogel samples with different cross-linking degrees (DOC) More > Graphic Abstract

    Molecular Dynamics Study on Hydrothermal Response of PNIPAM: From Single Chain to Cross-Linked Polymer

  • Open Access

    PROCEEDINGS

    Accurate Atomistic Study on Hydrogen Solubility in α-Iron at High H2 Pressures

    Shihao Zhu1, Fanshun Meng1, Shihao Zhang1, Shigenobu Ogata1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.4, pp. 1-1, 2024, DOI:10.32604/icces.2024.012058

    Abstract Hydrogen dissolves in most metallic materials and causes hydrogen embrittlement (HE). This is particularly relevant to iron, a widely used material in engineering applications, which can degrade when exposed to high-pressure hydrogen gas under high temperature. As the hydrogen concentration is a primary factor controls defects properties in metals [1], it is crucial to understand the hydrogen solubility under high H2 pressure, but this aspect remains unclear. At low H2 pressures, the solubility of hydrogen can be predicted using Sieverts’ law [2], which states that the solubility increases proportionally to the square root of H2… More >

  • Open Access

    PROCEEDINGS

    Numerical Investigation on the Ductile Machining of Calcium Fluoride Single Crystal Enhanced by Laser Assistance

    Jiaming Zhan1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.4, pp. 1-1, 2024, DOI:10.32604/icces.2024.011189

    Abstract Calcium fluoride (CaF2) exhibits excellent optical properties, making it a promising candidate for preparing optical components. The actual applications underscore the importance of enhancing the ductile machining of such a difficult-to-machine material. This study starts by investigating the influence of thermal gradient fields on the mechanical behaviors of CaF2 single crystal experimentally and theoretically, revealing the potential deformation mechanisms under various thermal additions. On this basis, a novel laser-assisted machining (LAM) scheme was proposed to enhance the deformability and machinability of CaF2 single crystal by tailoring local thermal fields. The laser heating spot within the work material… More >

  • Open Access

    PROCEEDINGS

    Unique Mechanism in Strength and Deformation of Natural Nano-Sized Fibers: Molecular Dynamics Study on Nanofibrils of Cellulose and Spider Silk

    Ken-ichi Saitoh1,*, Makoto Watanabe2

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.3, pp. 1-1, 2024, DOI:10.32604/icces.2024.012624

    Abstract Natural nanofibers, e.g., cellulose nanofiber (CNF) of plant, collagen fibril in human body and fibroin fiber in spider silk, show interesting and distinctive atomistic mechanisms in deformation under mechanical loading as well as exhibition of extraordinary strength. These fibers are comprising more larger bulk and wire materials by constructing structural hierarchy. However, the initiation of unique behavior of these materials largely originates from atomic-scale and chemical energetics in loading. Besides, the experimental approach is often difficult and is too limited to reveal the basic mechanism. Therefore, it is crucial to clarify atomic behavior of these… More >

  • Open Access

    PROCEEDINGS

    Theoretical Study on Hydrogen Diffusion Influenced Screw Dislocation Motion in Body-Centered Cubic Iron

    Jiaqin Xu1, Shuhei Shinzato1, Shihao Zhang1, Fan-Shun Meng1, Shigenobu Ogata1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.1, pp. 1-2, 2024, DOI:10.32604/icces.2024.011814

    Abstract Hydrogen has the potential to be the clean energy solution to achieve the sustainable development goals (SDGs). However, from preparation to utilization, the hydrogen embrittlement can not be neglected. Hydrogen embrittlement occurs as a result of hydrogen affecting dislocations motion and cracks opening. Dislocation motion in hydrogen environment has not been clarified although several mechanisms have been proposed, including the hydrogen enhanced decohesion (HEDE), the hydrogen enhanced macroscopic ductility (HEMP), the hydrogen enhanced local plastic model (HELP), etc. It is essential to comprehend the underlying hydrogen-dislocation interactions that cause embrittlement. Also, dynamics of dislocation motion… More >

  • Open Access

    PROCEEDINGS

    Fast and Accurate Calculation on Competitive Adsorption Behavior in Shale Nanopores by Machine Learning Model

    Hao Yu1,*, Mengcheng Huang1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.30, No.2, pp. 1-1, 2024, DOI:10.32604/icces.2024.011120

    Abstract Understanding the competitive adsorption behavior of CO2 and CH4 in shale nanopores is crucial for enhancing the recovery of shale gas and sequestration of CO2, which is determined by both the inherent characteristics of the molecules and external environmental factors such as pore size, temperature, and partial pressures of CO2 and CH4. While the competitive adsorption behavior of CO2/CH4 has been analyzed by previous studies, a comprehensive understanding from the perspective of molecular kinetic theory and the efficient calculation for competitive adsorption behavior considering various geological situations is still challenging, limited by the huge computation cost of classical… More >

  • Open Access

    PROCEEDINGS

    Collision-Induced Adhesion Behavior and Mechanism for Metal Particle and Graphene

    Haitao Hei1, Jian Wang1, Yonggang Zheng1, Hongfei Ye1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.30, No.1, pp. 1-1, 2024, DOI:10.32604/icces.2024.011298

    Abstract Micro- and nano-scale collisions are widely involved in molecular movement, drug delivery, the actuation of micro-nano devices, etc. They often exhibit extraordinary behaviour relative to the common macroscopic collisions. A deep understanding on the scale reduction-induced novel collision phenomenon and the related mechanism is rather crucial. In this work, the comprehensive impact behaviour of metal projectiles on graphene is investigated on the basis of molecular dynamics simulations. It is found that besides the common penetration and rebound behaviours, the impacting metal projectile can also be captured by the ultrasoft two-dimensional materials, i.e., the adhesion behaviour.… More >

  • Open Access

    ARTICLE

    Shear Deformation of DLC Based on Molecular Dynamics Simulation and Machine Learning

    Chaofan Yao, Huanhuan Cao, Zhanyuan Xu*, Lichun Bai*

    CMES-Computer Modeling in Engineering & Sciences, Vol.141, No.3, pp. 2107-2119, 2024, DOI:10.32604/cmes.2024.055743 - 31 October 2024

    Abstract Shear deformation mechanisms of diamond-like carbon (DLC) are commonly unclear since its thickness of several micrometers limits the detailed analysis of its microstructural evolution and mechanical performance, which further influences the improvement of the friction and wear performance of DLC. This study aims to investigate this issue utilizing molecular dynamics simulation and machine learning (ML) techniques. It is indicated that the changes in the mechanical properties of DLC are mainly due to the expansion and reduction of sp3 networks, causing the stick-slip patterns in shear force. In addition, cluster analysis showed that the sp2-sp3 transitions arise… More >

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