Understanding of Molecular Recognition and Self-Assembly
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  • Understanding of Molecular Recognition and Self-Assembly

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MAT Program Fall 2011-2012 Seminar Series
Understanding of Molecular Recognition and Self-Assembly at the
Nanoscale Using Computational Tools

Hendrik Heinz

Department of Polymer Engineering, University of Akron, Ohio, USA
We will share the development of the interface force field for the accurate simulation of
inorganic-organic interfaces and explain mechanisms of peptide recognition on metallic and
oxidic surfaces in aqueous solution. Control over size and shape of metal nanocrystals during
synthesis strongly correlates with the occurrence of soft epitaxial interactions between
polarizable atoms (O, N, C) in peptide backbones and crystallographic facets on the metal
nanocrystals, as demonstrated for nanostructures of Au, Pd, and Pt. Understanding the
interfacial forces supports a range of potential applications such as specific molecular
recognition in sensors, catalytic functionality in coupling reactions, and conductive metal
nanostructures. Recognition of peptides on oxidic nanoparticle surfaces such as silica involves
a different binding mechanism that involves ion pairing and hydrogen bonds. We will explain
the wide range of possible surface structures of silica nanoparticles and the binding
mechanism of peptides by experiment and simulation (surface acidity, zeta potential, binding
energy, etc), including evidence by design of mutant peptides. In the last part of the talk, brief
examples will cover the ability of block copolymers under square confinement to form higher
density square structures for data storage applications, and an example for the utility of
computational modeling to aid in the identification of additives in construction chemicals.
Wednesday, 14 March 2012, 13.40