| AVS 64th International Symposium & Exhibition | |
| 2D Materials Focus Topic | Tuesday Sessions |
| Session 2D+BI+MN+SS-TuA |
| Session: | Surface Chemistry, Functionalization, Bio and Sensor Applications |
| Presenter: | Amanda Garley, University of Colorado Boulder |
| Authors: | A. Garley, University of Colorado Boulder N. Saikia, Michigan Technological University R. Berry, Air Force Research Laboratory H. Heinz, University of Colorado Boulder |
| Correspondent: | Click to Email |
Biosensor technologies require the understanding of interactions between organic and inorganic materials to tune electric response functions, such as peptide assembly on graphitic substrates. Laboratory characterization of specific interactions and molecular assembly can be complemented by atomistic molecular simulations, as well as by quantum-mechanical analysis of band gaps and expected conductivity.
As a first step, we improved common dispersive interatomic potentials for graphite to include pi electron density at virtual sites. The new model reproduces experimental cation-pi energy, X-ray structure, density, cleavage energy, hydration energy, contact angle and elastic constants. As a result we have improved existing models which gave the wrong sign of hydration energies and deviations up to 1000% in these properties from experiment. The parameters are embedded in CHARMM, CVFF, TEAM-AMBER, and other common force fields as part of the INTERFACE force field. An analysis of binding residues, binding energies, conformations, and dynamic information of molecular mobility on the surfaces will be presented.