Results 271 to 280 of about 3,784,520 (317)
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MD simulation of nanoporous silica
Radiation Effects and Defects in Solids, 1999Abstract The microscopic structure of nanoporous silica is investigated using the Molecular Dynamics simulation method. Porous silica structures are produced by simulated atom aggregation and clustering. The structures are then relaxed at atmospheric pressure.
J. V. L. Beckers, S. W. De Leeuw
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MD-Simulations on Metallic Alloys
2014Strengthening effects in solid materials depend on different mechanisms, which have been analyzed empirically since very long time. The here presented work shows the investigation on atomistic length scale of precipitate hardening, with detailed look on dislocation obstacle interactions, and grain-boundary-strengthening using Molecular Dynamics to ...
Martin Hummel +3 more
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MD Simulation of a Phospholipid Bilayer
2000We report first results of a molecular dynamics simulation of a fully hydrated dipalmitoyl-sn-glycero-phosphatidylcholin (DPPC) bilayer using the NγT-ensemble. Because of the large size of the simulated system, a parallel version of the simulation package MOSCITO [1] has been developed, which employs a dynamic loadbalancing algorithm to ensure uniform ...
Ralf Schmelter, Alfons Geiger
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Building an MD Simulation Program
2013In this chapter, we will focus on how to build a molecular dynamics (MD) simulation program using three important parameters for an atom: forces, velocities and positions. There are many different equations available for calculating the parameters of an atom in an MD simulation program, depending on the level of the accuracy that we would like to ...
Melvin Choon Giap Lim, ZhaoWei Zhong
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Ligand Binding Affinities from MD Simulations
Accounts of Chemical Research, 2002Simplified free energy calculations based on force field energy estimates of ligand-receptor interactions and thermal conformational sampling have emerged as a useful tool in structure-based ligand design. Here we give an overview of the linear interaction energy (LIE) method for calculating ligand binding free energies from molecular dynamics ...
Johan, Aqvist +2 more
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Molecular dynamics (MD) simulations of VIP and PACAP27
Biopolymers, 2009AbstractVasoactive intestinal peptide (VIP) and pituitary adenylate cyclase‐activating polypeptide‐27 (PACAP27) are members of the secretin‐glucagon family containing 28 and 27 residues, respectively. NMR spectroscopy studies suggest that the N‐terminus exhibit consecutive β‐turns whereas the central and C‐terminal parts of the VIP molecule have been ...
Francesc J, Corcho +3 more
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AIP Conference Proceedings, 2004
The microscopic approach applied to shock‐induced phenomena has often brought new understanding of the relevant physical and chemical processes. The interaction of a shock wave with pre‐existing structural or chemical defects in a material can lead to the formation of hot spots, i.e. local regions of significant over heating. These hot spots play a key
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The microscopic approach applied to shock‐induced phenomena has often brought new understanding of the relevant physical and chemical processes. The interaction of a shock wave with pre‐existing structural or chemical defects in a material can lead to the formation of hot spots, i.e. local regions of significant over heating. These hot spots play a key
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MD Simulations and X-Ray Scattering
In the present chapter, the link between Molecular Dynamics, one of the most renowned simulation techniques in the world of statistical physics, and X-Ray diffraction, probably the most powerful and non-destructive technìque to assess the structure of materials of any kind, is examined. After a brief survey of classical (force field-based) and quantumGontrani L. +4 more
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Performance and cost effectiveness of a cluster of workstations and MD-GRAPE 2 for MD simulations
Second International Symposium on Parallel and Distributed Computing, 2003. Proceedings., 2004Molecular dynamics (MD) simulations are performed on systems of various sizes up to 32 million atoms. Performance is compared between an MD-GRAPE 2 board, specialized hardware optimized for MD, and a general purpose cluster computer utilizing varied numbers of processors for both short- and long-range potentials.
J. V. Sumanth +2 more
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The structure of MD simulated cryolite melt
Journal of Non-Crystalline Solids, 1995Abstract Molecular dynamics (MD) simulations have been performed for molten cryolite (Na3AlF6), employing Born-Mayer-type pair potential functions. The structure of the simulated liquid is characterized by the partial pair radial distribution functions and also by the distribution of Voronoi and direct polyhedra.
Marek Liška +2 more
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