Results 1 to 10 of about 603,627 (298)
GPU IMPLEMENTATION OF ATOMIC FLUID MD SIMULATION.
TASK Quarterly, 2022 A computer simulation of an atomic fluid on a GPU was implemented using the CUDA architecture. It was shown that the programming model for efficient numerical computing applications was changing with the development of the CUDA architecture.
ALEKSANDER DAWID
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5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis [PDF]
Journal of Sciences, Islamic Republic of Iran, 2021 Isatin and its analogues have been shown anticancer activity against various cancer cell lines via restrainting cancer cell proliferation and tumor growth.
Leila Emami +6 more
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Indonesian Journal of Chemistry, 2022 Aromatic ginger (Kaempferia galanga L.) is one of the natural sources containing ethyl-p-methoxycinnamate, which is known to have beneficial activity, especially as an α-glucosidase inhibitor.
Herlina Rasyid +8 more
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Molecular interaction of inhibitors with human brain butyrylcholinesterase
EXCLI Journal : Experimental and Clinical Sciences, 2021 Alzheimer’s disease is a topic of deep research interest across the global scientific community. Butyrylcholinesterase (BuChE) is an important enzyme, and an interesting anti-Alzheimer’s target.
Shazi Shakil
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Nilotinib repositioning in cancers implying Cx43 tumorigenesis process [PDF]
World Cancer Research Journal, 2021 Objective: Among the 21 human connexins, the ubiquitous protein Cx43 is the most abundant in many cell types. It is also associated with the tumorigenic process and the formation of metastases in several types of common cancers such as breast and ...
S. Berrahoui +4 more
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GPU-Accelerated Algorithm Optimization for Molecular Dynamics Simulation of Crystalline Silicon [PDF]
Jisuanji gongcheng, 2023 Molecular Dynamics(MD) is one of the main methods used to study the thermodynamic properties of silicon nano-films;however, these studies have problems such as processing massive amounts of data, computational intensity, and complex interatomic ...
LIN Lin, ZHU Aiqi, ZHAO Mingcan, ZHANG Shuai, YE Yanhao, XU Ji, HAN Lin, ZHAO Rongcai, HOU Chaofeng
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Large scale MD simulations of nucleation [PDF]
AIP Conference Proceedings, 2013 We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion Lennard-Jones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g.
Diemand Juerg +3 more
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CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
Computational and Structural Biotechnology Journal, 2023 Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular studies to investigate the dynamics, energetics, and interactions of a wide range of biological systems at the atomic level.
Abeeb Abiodun Yekeen +4 more
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In silico approach to understand epigenetics of POTEE in ovarian cancer
Journal of Integrative Bioinformatics, 2021 Ovarian cancer is the third leading cause of cancer-related deaths in India. Epigenetics mechanisms seemingly plays an important role in ovarian cancer.
Qazi Sahar, Raza Khalid
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Effect of HFO Refrigerants on Lubrication Characteristics (Part 2)
Tribology Online, 2023 Following the previous paper focusing on tribological properties of hydrofluoroolefin (HFO) refrigerant, the adsorption behavior of refrigerants on the nascent iron surface was investigated experimentally and the adsorption structure, adsorption energy ...
Yuji Shitara +2 more
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