Dataset for "Interfacial Physics of Field-Effect Biosensors"

Supporting Data for:
Lowe, Benjamin (2016). Interfacial Physics of Field-Effect Biosensors. University of Southampton, Doctoral Thesis.See attached README.txt for more details and acknowledgements.The results of the thesis begin from Chapter 4 onwards and data is included for each Chapter as described below:Chapter 4: Charging at the Silica-Water Interface.In the folder "silica_water_DFT" are the results of the convergence study of DFT calculations can be found.Supplementary Data for these DFT simulations of silica-water interactions can be found with the corresponding paper, or at doi:10.5258/SOTON/401050Chapter 5: Kinetic Monte Carlo Model of Dynamic Surface Charging.
The folder "KMC": Contains input and output files for the Kinetic Monte Carlo simulations found in Chapter 5 of the thesis. Simulated using the Zacros version 1.01 software.Chapter 6: Modelling the Net Charge of Proteins
The folder "modelling_net_charges" contains the pH titration results for TNF_alpha and Streptavidin calculated using MOE 2013.8 and PROPKA.Chapter 7: Electrical Double Layer Dynamics at the Silica-Water Interface
Supplementary Data for these MD simulations of silica-water-biomolecules interactions can be found with the corresponding paper, or at doi:10.5258/SOTON/401018Chapter 8: Quantitative Analysis of FET-Sensor Literature Data: From pH Sensing to Biosensing
The folder "streptavidin_meta_analysis" contains the summarised quantitative data used to plot the results. The plots were peformed using iPython and can be found in an iPython notebook file "streptavidin_notebook.ipynb""Surface Charge Calculations.ipynb" contains general calculations relating to estimating the surface charge density using the Poisson Boltzman equation (linearised vs non linearised). This was used to help choose the surface potential in the Gouy-Chapman-Stern model of Chapter 7.The archive onetepconv.zip contains the OnetepConv software discussed in Chapter 4, and available online at: https://github.com/holyone2/onetepconv