Evolution of Microstructure during Rapid Solidification of SiC under High Pressure by Wanjun Yan, Xinmao Qin, Zhongzheng Zhang, Chunhong Zhang, Tinghong Gao

“…The microstructure evolution of liquid silicon carbide (SiC) during rapid solidification under different pressure values is simulated with the Tersoff potential using molecular dynamics. The structure evolution characteristics of SiC are analyzed by considering the pair distribution function, bond angle distribution, coordination number, and the diagrams of the microstructure during rapid solidification. …”
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Novel Computational Methodologies for Structural Modeling of Spacious Ligand Binding Sites of G-Protein-Coupled Receptors: Development and Application to Human Leukotriene B4 Recep... by Yoko Ishino, Takanori Harada

“…The core idea of the method is that a molecular dynamics simulation is used to calculate average 3D coordinates of all atoms of a GPCR protein against heat fluctuation on the picosecond or nanosecond time scale, and then evolutionary computation including receptor-ligand docking simulations functions to determine the rotation angle of each helix of a GPCR protein as a movement on a longer time scale. …”
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Experimental and Theoretical Investigations on the Use of Pumpkin Peel as a Sustainable Biomass Anticorrosion Agent for Aluminum in HCl Solutions by Reem D. Alghamdi, Laila S. Alqarni, Maha D. Alghamdi, N. F. Alotaibi, Hend Gadow

“…To investigate the configurational adsorption performance of the investigated PPE on the aluminum surface, molecular dynamics (MD) simulations were carried out.…”
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Ultrasonic study of polyethylene glycol and ethanol interactions: impact of concentration and temperature by Niharika Das, Subhraraj Panda, Manoj Kumar Praharaj

“…This research offers valuable insights into the thermodynamic and acoustic behavior of PEG-ethanol solutions, contributing to a deeper understanding of their molecular dynamics under varying conditions.…”
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The Effect of Compression on the Void Coalescence under Strong Dynamic Loading by Ruichen Tu, Ning Wei, Yongmao Pei, Yan Liu, Fengguo Zhang, Dongsheng Zhang

“…Therefore, in this paper, the effect of compression on the void coalescence is investigated using the molecular dynamics (MD) simulation. It was found that as the compressive strain increases, the yield strength decreases first and then increases. …”
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Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process by Loay A. Elalfy, Walid M. I. Hassan, Wael N. Akl

“…The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa.…”
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Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite by Su Qiong, Wang Yanbin, Liu Li, Liang Junxi

“…Molecular dynamics (MD) simulations were carried out to study the effects of some key factors on the enhancement of flame retardancy of the PVAc/ATP nanocomposite. …”
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Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study. by Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S Raouf, Abdelouahid Samadi, Samir Chtita

“…Density functional theory, molecular dynamics simulations, and MM-GBSA calculations further confirmed their structural stability, with a slight preference for C24, exhibiting superior intermolecular interactions and overall stability. …”
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Capacity and power analysis on inclined screw conveyor using DEM simulation by Ahmad Faishol, Mulyadi, Edi Widodo

“…DEM is a method based on the theory of molecular dynamics that can simulate the movement of granular materials. …”
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Modern Fiber Art Creation Based on Traditional Hakka Hand Tie-Dyeing Process Based on Carbon Nanotube Nanomaterials by Fuying Zhang

“…With the change of living environment, people's things will also change, so if we want to adapt, we have to change appropriately. Molecular dynamics and calculation of resistance values are used to study the relationship between the length, cross section, and temperature of materials in carbon nanotube composites. …”
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Thermophysical investigation of glycol ethers in mannitol solutions at various temperatures by Chakraborty Nabaparna, Thakur Priya, Juglan Kailash Chandra, Syed Abrar Hussain

“…Ultrasonic analysis can be very helpful to comprehend the molecular dynamics and interactions in liquid systems. Employing the Anton-Paar (DSA 5000 M) at concentrations and 0.1 MPa, sound speed as well as density of glycol ethers, i.e., phenoxyethanol (PE) and butoxyethanol (BE) in solutions of a well-known sugar alcohol (D-mannitol), were measured at 288.15–303.15 K. …”
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Comparative Investigation on the Properties and Molecular Mechanisms of Natural Phenolic Compounds and Rubber Polymers to Inhibit Oxidative Aging of Asphalt Binders by Fenghua Yang, Zhuang Hu, Hongyi Xi

“…To investigate the inhibitory effects and potential mechanisms of phenolic compounds and crumb tire rubber on the aging deterioration of asphalt binders, the aging characteristics of base asphalt, catechin modified asphalt, and crumb rubber modified asphalt were evaluated using Fourier transform infrared spectroscopy and reactive molecular dynamics simulations. The results showed that both catechins and crumb rubber exerted resistance to asphalt aging and that the former performed better. …”
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Preparation and Antifiltration Performance of Organic Zirconium Crosslinker for Guar Gum-Fracturing Fluid by Yirong Chen, Yufang Wang, Wei Wei, Jiahui He

“…In addition, the effects of different factors on the filtration coefficient and apparent viscosity of fracturing fluid were studied, and this study explores the micro mechanisms of various factors affecting the filtration coefficient from a molecular dynamics perspective. The results show that the antifiltration ability of guar gum-fracturing fluid is inversely proportional to the fluid viscosity. …”
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The Intramolecular Pressure and the Extension of the Critical Point’s Influence Zone on the Order Parameter by Jose Luis Rivera, Homero Nicanor-Guzman, Roberto Guerra-Gonzalez

“…The liquid phases within the apparent critical influence zone show low densities, making them behave internally like their corresponding vapor phases. Therefore, Molecular Dynamics simulations reveal that the experimentally observed wide extension of the critical influence zone is the result of a vapor-like effect due to low bulk liquid phase densities.…”
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Effect of Rotating Magnetic Field on Hydrogen Production from Electrolytic Water by Hao Guo, Sangyoung Kim

“…Firstly, taking pure water as electrolyte, this paper selects rigid SPCE water molecular model, constructs the molecular dynamics model under the action of magnetic field, and simulates it. …”
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Renormalized Phonon Microstructures at High Temperatures from First-Principles Calculations: Methodologies and Applications in Studying Strong Anharmonic Vibrations of Solids by Tian Lan, Zhaoyan Zhu

“…The review aims to introduce some recent developements of computational methodologies that are able to efficiently model the strong phonon anharmonicity based on quantum perturbation theory of many-body interactions and first-principles molecular dynamics simulations. The effective potential energy surface of renormalized phonons and structures of the phonon-phonon interaction channels can be derived from these interdependent methods, which provide both macroscopic and microscopic perspectives in analyzing the strong anharmonic phenomena while the traditional harmonic models fail dramatically. …”
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Age Dependent Switching Role of Cyclin D1 in Breast Cancer by Carmela Rinaldi, Natalia Maria Malara, Rosalia D’Angelo, Antonina Sidoti, Attilio Leotta, Santo Lio, Basilio Caparello, Alessia Ruggeri, Vincenzo Mollace, Aldo Amato

“…The aim of this study was to better understand the molecular dynamics of ductal carcinomas with regard to proliferation and the ageing process.…”
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Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. by Jannatul Ferdousy, Tanjin Barketullah Robin, Mst Sanjida Nasrin, Istiak Ahmed, Tawsif Hossain, Md Mehedi Hasan, Mehrab Hassan Soaeb, Md Ahsanul Tamim, Nusrat Jahan Yeasmin, Ummay Habiba, Nadim Ahmed, Nurul Amin Rani, Md Shishir Bhuyian, Suvarna N Vakare, Abu Tayab Moin, Rajesh B Patil, Mohammad Shahadat Hossain

“…Using molecular docking, we identified Hecogenin and Cucurbitacin E as strong binders to MAX40 and APIKL2A proteins, which are essential for the fungus's immune evasion and pathogenicity. Molecular dynamics simulations further confirmed that these compounds form stable, strong interactions with the target proteins, validating their potential as therapeutic agents. …”
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Computational design of multi-epitope vaccine against Hepatitis C Virus infection using immunoinformatics techniques. by Sara Zubair, Fahed Parvaiz, Turki Abualait, Khalid Al-Regaiey, Tasneem Anwar, Mahnoor Zafar, Imdad Kaleem, Shahid Bashir

“…An adjuvant (β-defensin) was introduced to the N-terminus to increase the immunogenicity of the vaccine construct. Molecular dynamics simulation discloses the most stable structure of the proposed vaccine. …”
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Unraveling cerebroprotective potential of fenchone: A combined in vivo and in silico exploration of nitric oxide synthase modulation by Bangaru Mamatha, Anka Rao Areti, DSNBK Prasanth, Narender Malothu

“…This was validated through molecular dynamics simulations over a 100 ns time frame, demonstrating stability and favorable interaction profiles. …”
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