Self-assembling cyclic peptides: Molecular dynamics studies of dimmers in polar and nonpolar solvents

Article Abstract:

The self-assembly of cyclic D,L-alpha-peptides into hollow nanotubes is an important mechanistic step in their application as antibacterial and drug-delivery agents. To understand this process, molecular dynamics (MD) simulations were performed on dimmers of cyclic peptides formed from cyclo [(-L-Trp-D-N-MeLeu-)4-]2 and cyclo [(-l-Trp-D-Leu-)4-]2 subunits in nonpolar (nonane) and polar (water) solvent.

Methane, Peptides

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Molecular dynamics simulation study of the structural characteristics of water molecules confined in functionalized carbon nanotubes

Article Abstract:

The structural properties of water molecules confined in functionalized carbon nanotubes (CNTs) are studied using molecular dynamics (MD) simulations. The incurvature or extracurvature configurations of --COOH groups are found to be the result of synergy effects of the CNTs helicity and diameter and control of the flow direction of water molecules in CNTs.

Water, Mechanical properties, Properties, Nanotubes

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Ab initio molecular dynamics study of a mixture of HF(aq) and HCl(aq)

Article Abstract:

A mixture of HF and HCl molecules in water using Car-Parrinello ab initio molecular dynamics is studied. It is observed that the molecular structures in mixed aqueous acid systems are similar to the pure HF(aq) and HCL(aq) systems.

Hydrogen chloride, Aqueous solution reactions

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