Dynamics of water in the hydration shells of [C.sub.60]: molecular dynamics simulation using a coarse-grained model
Article Abstract:
The dynamics of hydration water of fullerene represented by a simple coarse-grained (CG) model is compared with the values obtained from the atomistic model fullerene. It is shown that the nature of the relaxation and the trend that the dynamics have become slower with the decreasing solute-water distance as obtained from the atomistic model that is reproduced by the CG model.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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All-atom folding simulations of the Villin headpiece from stochastically selected coarse-grained structures
Article Abstract:
The application of a novel efficient protocol for the numerical simulation of the folding dynamics of single domain proteins from the only knowledge of primary sequence is discussed. It is approached through a combination of a Monte Carlo (MC) coarse-grained evolution followed by all-atom molecular dynamics (MD) simulations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Characterization of coarse particles formed by laser ablation of MALDI matrixes
Article Abstract:
The quantity and size distribution of micrometer-sized particles ejected from thin crystalline films of organic molecules are measured with light scattering particle sizing. The results suggest a possible correlation between particle ablation and matrix-assisted laser desorption ionization (MALDI) ion formation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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