Energetics transport in a peptide nanotube

Article Abstract:

A synthetic membrane channel formed by cyclic peptides of alternated D- and L-hydrophobic [alpha]-amino acids is described and molecular dynamics simulations are used for measuring the free energy delineating the translocation of a sodium ion along the conduction pathway. The free-energy profiles that underly the permeation of the open-ended tubular structure has depended not only on the characteristics of the latter but also on the location of the mouth of the synthetic channel with respect to the membrane surface.

Chemical properties, Protein microarrays

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Beyond lattice models of activated transport in zeolites: high-temperature molecular dynamics of self-diffusion and cooperative diffusions of benzene in NaX

Article Abstract:

A high-temperature molecular dynamics has been employed to investigate self-transport and cooperative transport of benzene in NaX. The benzene-NaX force field has been refined for use with framework force field for aluminosilicates.

Petrochemical Manufacturing, Benzene, Molecular dynamics, Thermal properties

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