Figure S10. The two-dimensional free energy landscape (FEL) based on RMSD and Rg on 200ns simulation. a–d shows the FEL of both variants in water and on graphene. Each are plotted with their respective RMSD and Rg values over time and color map is used to represents Gibbs free energy (∆G) (kcal mol–1). E-D show both variants structure extracted at the start (blue), 100 ns (pink) and 200 ns (orange) time points upon binding to graphene and aligned.
|Date made available||31 Aug 2022|
|Publisher||University of Manchester figshare|
- computational chemistry
- protein molecular dynamics
- radius of gyration
- free-energy landscape