Results 351 to 360 of about 1,994,057 (402)
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, 2015
This review summarizes state-of-the-art progress in the molecular dynamics (MD) simulation of the novel thermal properties of graphene. The novel thermal properties of graphene, which include anisotropic thermal conductivity, decoupled phonon thermal ...
Jingchao Zhang +4 more
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This review summarizes state-of-the-art progress in the molecular dynamics (MD) simulation of the novel thermal properties of graphene. The novel thermal properties of graphene, which include anisotropic thermal conductivity, decoupled phonon thermal ...
Jingchao Zhang +4 more
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Molecular Dynamics Simulations of CYP2E1
Medicinal Chemistry, 2012CYP2E1, as a member of the cytochrome P450s (CYPs) super-family, is in charge of six percent drug metabolism involving a diversity of drugs distinct in structures and chemical properties, such as alcohols, monocyclic compounds (e.g., acetaminophen, benzene, p-nitrophenol), bicyclic heterocycles (e.g., coumarin, caffeine) and even fatty acids.
Kuo-Chen Chou +4 more
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Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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Visualization of Molecular Dynamics by Simulation
Annals of the New York Academy of Sciences, 2002Abstract: The mechanism of formation of methane hydrate is investigated here at a molecular level. The key to whether or not methane hydrates can be formed is the stability of the hydrate structure. This paper deals with a computer simulation of methane hydrate type 1 formation by a molecular dynamics method and an accurate description of the crystal ...
Yingxia Qi, Masahiro Ota
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Molecular-dynamics simulations of sputtering
Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 2003The use of molecular-dynamics simulations to understand the ejection processes of particles from surfaces after energetic ion bombardment is discussed. Substrates considered include metals, covalent and ionic materials, polymers and molecular solids. It is shown how the simulations can be used to aid interpretation of experimental results by providing ...
Roger Smith +2 more
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Molecular Dynamics Simulations
1999Molecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorganic molecules.
Miklos Feher, Tamás Veszprémi
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Molecular dynamics simulation for polymers in the presence of a heat bath.
Physical review. A, General physics, 1986We describe an efficient and general algorithm for simulating polymers, which can be used for single, large chains as well as many-chain systems. It allows us to distinguish solvent effects from interchain effects on the dynamics of the chains.
G. Grest, K. Kremer
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Molecular Dynamics Simulations
2016Molecular dynamics (MD) simulations are one of the methods of the computational science. One can study the structure and dynamics of the system in the computer by solving the equation of motion. Utilization of MD simulations has spread over many fields, such as biophysics, drug designs, as well as fundamental research areas in chemistry and physics ...
Junko Habasaki, Carlos León, K. L. Ngai
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Molecular dynamics simulations in biology
Nature, 1990Molecular dynamics--the science of simulating the motions of a system of particles--applied to biological macromolecules gives the fluctuations in the relative positions of the atoms in a protein or in DNA as a function of time. Knowledge of these motions provides insights into biological phenomena such as the role of flexibility in ligand binding and ...
Martin Karplus, Gregory A. Petsko
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Molecular Dynamics Simulation by GROMACS Using GUI Plugin for PyMOL
Journal of Chemical Information and Modeling, 2013The molecular models stored as PDB formatted files are static, but most of the biomolecular systems display a dynamic behavior, in other words their conformations depend on time.
Tomasz Makarewicz, R. Kazmierkiewicz
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