Self-Assembly is the basic mechanism through which structural organizations (both organic and inorganic), are formed from the scale of molecules to the galaxies. Peptide amphiphiles form 1-dimensional nanostructures via the mechanism of Self-Assembly. These nanostructures, in the context of regenerative medicine and tissue engineering, have the potential to be used in the construction of blood vessels and cytoskeleton mimicking the extra cellular matrix (ECM). There is a vast amount of literature on the experimental side of Self-Assembly at the molecular level. Experimentalists have had great success in getting self-assembled supramolecules, yet their success is always limited by the fact that their measurements are at best as good as their measuring devices. It is clear that, without having a fundamental understanding of the Self-Assembly mechanism, one has to just rely on experience and intuition in synthesizing new materials. Therefore, theoretical studies (computer simulations) are imperative to understand the processes involved in the Self-Assembly mechanism and to find the connections between the properties of the product materials and the involved molecules.  In this study, a detailed molecular dynamics study of cylindrical nanofibers formed by self-assembling peptide amphiphiles is carried out. Molecular Dynamics is known to be very efficient in understanding the dynamics of large bio-molecules. With the same method, the effects of changing the temperature of the environment on the configuration and properties (such as stiffness) of the formed supramolecules as well as the role of the molecular interactions is studied. It is expected that these suggested theoretical studies will help experimentalists to synthesize materials with the desired properties.

Molecular dynamics simulations of self-assembled peptide amphiphiles

248th National Meeting (2014)

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