Effect of Surface Coverage and Chemistry on Self-Assembly of Monolayer Protected Gold Nanoparticles: A Molecular Dynamics Simulation Study Dwadasi Balarama Sridhar, Rakesh Gupta* and Beena Rai Physical Science Research Area, TCS Research Tata Research Development and Design Centre, Tata Consultancy Services, 54B, Hadapsar Industrial Estate, Pune – 411013, India *Corresponding author: gupta.rakesh2@tcs.com Fax: 91-20-66086399 Tel: 91-20-66086203 Supporting Information Figure S1. Entanglement between thiol chain on neutral thiol coated gold nanoparticles (AuNP) with 100% surface coverage at closest distance considered in Potential of Mean force Calculation. The nanoparticle is represented in gray and red colors in Vdw style, Sulphur atom is in pink and the Carbon chain is shown in cyan. Images are obtained using VMD Software 1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2018