Although biomolecular folding, binding and assembly are usually conceived of as occurring in a bulk aqueous solution, there are numerous instances of such processes occurring near interfaces within cells. Examples of these interfaces include very large macromolecules, membranes bounding intracellular compartments and the cell membrane itself. Interfacial behavior of biomolecules is also important in several technological applications such as DNA-based nanomaterials, biosensors, and microarrays. In this talk, I will discuss two ongoing research problems in my group that illustrates rich behavior exhibited by biomolecules near interfaces. First, I will describe the effects of confinement on the folding thermodynamics of a �-hairpin. The key result from this work is that folding free energy landscape is significantly different under confinement and these changes are a result of favorable peptide-wall interactions. In the second part of my talk, I will talk about the behavior of single-stranded DNA (ssDNA) molecules near carbon nanotubes. We find that ssDNA adsorbs strongly on the surface and very often forms a stable wrapped structure self-stitched by hydrogen bonding between distant bases brought close to each other by the wrapping.  The prevalence and flavor of this self-stitch motif is highly sequence-specific.

Simulations of biomolecular assembly processes at interfaces

244th National Meeting (2012)

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