The first version of the INTERFACE-PCFF force field is available from our website:

Peptide Recognition on Silica Nanoparticle Surfaces

Hendrik Heinz, University of Akron, DMR 0955071

We have identified the adsorption mechanism of peptides to silica nanoparticles to involve ion pairing and hydrogen bonding in collaboration with researchers at AFRL and in the UK (Nottingham and Glasgow). Simulation and measurements of surface titration, and zeta potential have shown that the degree of ionization of silica particles varies widely depending on pH and particle size, leading to adsorption of very specific peptides. A newly developed silica force field allows quantitative insight into hydration energies and predicts the adsorption of mutant peptides in quantitative agreement with measurements.J. Am. Chem. Soc. 2012, 134, 6244.

The penetration depth of sodium ions from the silica surface (at z=2.4 nm) into solution depends strongly on the degree of ionization.

We began to summarize parameter developments and surface models for several inorganic compounds in the INTERFACE force field, which is a plug-in to biomolecular and materials oriented force fields for the simulation of inorganic-organic and inorganic-biological interfaces.

We co-organized a symposium at the ACS Spring meeting 2012 in San Diego, entitled "Self-Assembled Nanostructures of Biopolymers, Organic Semiconductors, and Inorganics“ with five half-day sessions and more than 40 presenters from the US and overseas.

Peptide Recognition on Silica Nanoparticle Surfaces

Hendrik Heinz, University of Akron, DMR 0955071

The first version of the INTERFACE-PCFF force field is available from our website:http://www.poly-eng.uakron.edu/nsl/force-fields.php