Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation

Article Abstract:

A force-matching procedure is applied to data obtained from trajectories and forces from all-atom molecular dynamics (MD) to accomplish interparticle force field of the coarse-graining (CG). To use Molecular dynamic (MD) methods to simulate nanoparticle self-assembly, while at the same time to increase the time and length scales accessible in the simulations, it is necessary to describe the particles at a more coarse-grained (CG) level.

Science & research, Research, Chemical thermodynamics, Nanoparticles

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Mixed atomistic and coarse-grained molecular dynamics: Simulation of a membrane-bound ion channel

Article Abstract:

The multiscale coarse-graining (MS-CG) method is used to build a mixed all-atom and coarse-grained (AA-CG) model of the gramicidin A (gA) ion channel embedded in a dimyristoylphosphatidylcholine (DMPC) lipid bilayer and water environment. In this model, the gA peptide is described in full atomistic detail, while the lipid and water molecules are described using coarse-grained representation.

Quantum theory, Quantum mechanics, Ion channels, Properties, Gramicidins

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On the structure and dynamics of ionic liquids

Article Abstract:

The structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium nitrate (EMIM-NO3) by molecular dynamics simulations is discussed. The structure of the fluid is characterized by long-range space correlations between the ions and a three-dimensional distribution that reflects the asymmetry of the cations.

Liquids, Chemistry, Physical and theoretical, Physical chemistry, Atomic properties, Ethyl compounds

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