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Computational Study of Surface Interaction Between Peptides and Graphitic Surfaces

Description :  The goal of this project is to examine surface interactions between peptides and graphene using a multiscale/multiphysics analysis. Emphasis will be placed on studying the effects of peptides on charge transport in graphene. Observations recorded on electrical transport in peptide/graphene systems will be studied with DFT/Green functions, and used in the advancement of biosensing. Changes in graphene conductivity are caused by peptide-induced disturbances, which are unique to the disturbing molecular groups, and can determine if analyte attachment is successful. In preparation for this project, the investigators have initiated the development of (1) minimum-size systems used in molecular dynamics simulations, (2) software capable of producing Density Functional Theory (DFT) calculations in system sizes appropriate for MD calculations, and (3) an implemented protocol for efficient collaborations between DFT and MD calculations. Future work on this subject will include testing of semiempirical and DFTb data, and the selection of molecules capable of binding to peptides, which are necessary for determining system sensitivity and the continued development of biosensing systems.
Principal Investigator:  Napper, Stan  --  Office of the Vice President for Research and Development
Collaborators:  Derosa, P.
Funding Agencies:  AFRL through Clarkson
Amount Awarded:  303,900

Start Period:  09/03/2013 End Period:  12/31/2014
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November 16th, 2018

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