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Molecular Dynamics simulations of track formation at different ensembles
(2013-01-01)
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
Molecular Dynamics simulations of track formation at different ensembles
(2013-01-01)
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
Structural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A molecular dynamic study
(Elsevier B.V., 2010-09-30)
Molecular dynamics simulations for the crystal,amorphous and liquid Cu46Zr54 alloy werecarriedout
on asystemwithupto2000particles,usingapairwisepotentialoftheRosato–Guillope–Legrandtype.
All simulationsweredoneinthemic ...
A novel set of ss-N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Matrix metalloproteinases (MMPs) constitute a family of zinc-dependent proteases involved in the extracellular matrix degradation. MMP-2 and MMP9 are overexpressed in several human cancer types, including melanoma, thus ...