Supplementary Data for Thesis Entitled "Interfacial Physics of Field-Effect Biosensors" Name/institution/address/email information for Research Group or Principal investigator or person responsible for collecting the data Principal Investigator: Benjamin Mark Lowe University of Southampton ben.lowe.uk@googlemail.com Nicolas G. Green - Supervisor, Corresponding Author. ng2@soton.ac.uk Extension: 23778 Telephone: +44 (0)23 8059 3778 Location: Building 53, Level 4, Room 4010 University of Southampton Date of data collection (can be a single date, or a range) 2012 - 2016 Licenses or restrictions placed on the data To be published using Univeristy of Southampton policy for Thesis with no embargo. Links to publications that cite or use the data https://doi.org/10.1039/C6CP04101A https://doi.org/10.1016/j.jcis.2015.01.094 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/401050 Chapter 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/401018 Chapter 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. Acknowledgements: All simulations, unless otherwise attributed in the text of this thesis, were performed by the author. Dr. Kai Sun, Dr. Ioannis Zeimpekis are acknowledged for their collaboration on the `Quantitative Analysis of FET-Sensor Literature Data: From pH Sensing to Biosensing' chapter. Their experimental work and discussions with them inspired the subsequent literature review and meta-analysis performed by myself. Prof. Chris-Kriton Skylaris and Dr. Nicolas G. Green are acknowledged for their collaboration on the paper `Acid-Base Dissociation Mechanisms and Energetics at the Silica-Water Interface: An Activationless Process'. Both simulations and writing were performed by myself, their contributions included meetings to discuss the significance of the findings and proof-reading of the text. Dr. Yuki Maekawa, Prof. Yasushi Shibuta, Prof. Toshiya Sakata, Prof. Chris-Kriton Skylaris and Dr. Nicolas G. Green. are acknowledged for their collaboration on the paper `Dynamic Behaviour of the Silica-Water-Bio Electrical Double Layer in the Presence of a Divalent Electrolyte'. Both simulations and writing were performed by myself, their contribution included meetings to discuss the significance of the findings and proof-reading of the text. Prof. Yasushi Shibuta provided High Performance Computing resources for this work. The author acknowledges the use of the IRIDIS High Performance Computing Facility, and associated High Performance Computing and linux support services at the University of Southampton, in the completion of this work. This work also made use of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk). This work was supported by an EPSRC Doctoral Training Centre grant (EP/G03690X/1) and the JSPS 2015 Summer Fellowship.