Low-frequency vibrational spectrum of water in the hydration layer of a protein: a molecular dynamics simulation study

Article Abstract:

Atomistic molecular dynamics simulation is used for studying the low-frequency intermolecular vibrational spectrum of water present in the hydration layer of the protein villin headpiece subdomain. The distribution of the low-frequency intermolecular vibrational modes of water around the three helices, has approaches that of pure water with the increase in the thickness of the hydration layer.

Analysis, Water, Vibrational spectra, Atomic properties, Hydration (Chemistry)

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Effect of the pore region of a transmembrane ion channel on the physical properties of a simple membrane

Article Abstract:

The effect of the presence of a model transmembrane pore region on the properties of host membrane is studied. The molecular dynamics approach used in this work has shown that the membrane peptides affect not only the general physical properties of the host membrane but also the local behavior of lipid molecules.

Lipid membranes

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Solvation of transmembrane proteins by isotropic membrane mimetics: a molecular dynamics study

Article Abstract:

The highly anisotropic solvation dynamics of transmembrane protein, the c-subunit of Escherichia coli [F.sub.1][F.sub.0] ATP synthase in different membrane mimetic solvent mixtures is demonstrated.

Escherichia coli, ATP synthases

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