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Molecular Dynamics simulation of the microregion
International Journal of Thermal Sciences, 2012As evaporation occurs in microchannels, most heat transfer takes place in the region where the evaporation meniscus is in contact with the channel wall. This microregion has been studied before, using continuum methods. Experimental results have shown the existence of this microregion but its internal structure can not be verified experimentally ...
Christian Kunkelmann +5 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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Molecular Dynamics Simulation of Colchicinoids
Journal of Biomolecular Structure and Dynamics, 1998Colchicine, a tricyclic alkaloid, has a remarkable range of biological activities. It binds with tubulin and prevents the formation of microtubules. This compound consists of a six membered aromatic ring (A ring), a seven membered troponoid ring (C ring) and another seven membered aliphatic ring (B ring).
Asim K. Bothra +3 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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2015
This section provides a compact description of the basics of MD simulation. It only covers topics that are required to understand MD simulation in process engineering, i.e. in particular molecular modeling, the computation of potentials and forces, as well as the efficient identification of neighboring molecules.
Martin Horsch +3 more
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This section provides a compact description of the basics of MD simulation. It only covers topics that are required to understand MD simulation in process engineering, i.e. in particular molecular modeling, the computation of potentials and forces, as well as the efficient identification of neighboring molecules.
Martin Horsch +3 more
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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 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 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
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 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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