Description
Figure S10. The two-dimensional free energy landscape (FEL) based on RMSD and <em>R</em><sub>g</sub> on 200ns simulation. a–d shows the FEL of both variants in water and on graphene. Each are plotted with their respective RMSD and <em>R</em><sub>g</sub> values over time and color map is used to represents Gibbs free energy (∆<em>G</em>) (kcal mol<sup>–1</sup>). 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 |
Keywords
- free-energy
- Computational Chemistry
- protein molecular dynamics
- radius of gyration
- RMSD
- free-energy landscape