Figure 43.

GPR model for the electron density. (a) Chemical structure of the enkephalin pentapeptide studied here. (b) Electron density prediction for the same molecule, using a model trained on dipeptides. Three isosurfaces of the predicted density are shown (0.5, 0.1, and 0.001 electrons bohr^–3). (c) Difference between the predicted and calculated electron densities (showing isosurfaces of ±0.01 electrons bohr^–3, with positive deviations in yellow and negative deviations in blue). Figure adapted from ref (398). Original figure published under the CC BY-NC 3.0 license (https://creativecommons.org/licenses/by-nc/3.0/).