ChE Faculty Candidate

Date/Time

02/10/2020
9:35 am-10:35 am
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Location

NEB 100
1064 CENTER DR
Gainesville, Florida 32611

Details

“Peptides That Bind, and What Makes Them Stick:
Surface Recognition Mechanisms in Solid Binding Peptides”

Janani Sampath, Ph.D.
Post Doctoral Researcher, University of Washington and Pacific Northwest National Laboratory

Solid Binding Peptides (SBPs) can be engineered to recognize and pattern a wide variety of
interfaces; they are used in applications ranging from therapeutics to catalysis. The grand
challenge in rationally designing SBPs lies in harnessing the relationship between peptide
sequence and its functionality at different length scales. Atomistic simulations in conjunction
with enhanced sampling techniques link peptide–solid interactions to interfacial
conformations and adsorption energetics. Such detailed mechanistic insights can
significantly advance the field of predictive biomaterials design and synthesis.
In my talk today, I will focus on two peptide–surface studies that highlight how different
molecular interactions manifest and alter the binding landscape, while also discussing stateof-
the-art simulation techniques used to probe these complex biomolecule–surface
interactions. In the first study, I look at the thermodynamics of the amphiphilic LKα14 peptide
on crystalline and amorphous silica. I find that there is an appreciable difference in peptide
binding on the surfaces, stemming from the density and order of interfacial water. Next, I
study the binding affinity of a range of biomolecules, from amino acids to hexamer and
dodecamer peptides on four models of the aqueous TiO2 interface. I illustrate the sensitivity
of SBP conformation and binding energetics to subtle changes in the chemical environment
at the interface. These results showcase how physics-based models can be used to uncover
molecular interactions that dictate emergent properties, providing a roadmap to tailor and
functionalize biomaterials over broad spatial scales.

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Chemical Engineering