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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
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