Figure 7.

(A) Atomistic structure of the NP, (B) CG representation (only CS beads), (C) space clustering of the CS beads, (D) volume map based on CS positions, (E) CS location based on the volume map, (F) Complete CG model with AU. Representation of the electrostatic potentials around the NP: (G) atomistic model based on RESP (Restrained Electrostatic Potential) from GolP force field atom-based charges and (H) 19 beads CG model with charges obtained as sum of the constituent RESP atom charges (UHBD, University of Houston Brownian Dynamics, isosurfaces drawn at positive +0.5 kcal/e (red) and negative −0.5 kcal/e (blue) values).