Figure 10 | Scientific Reports

Figure 10

From: Assemble-And-Match: A Novel Hybrid Tool for Enhancing Education and Research in Rational Structure Based Drug Design

Figure 10

(a) Automatically embedded charge marks on the atoms’ surfaces in the CAD model. (b) Charged marks in the 3D printed model. (c) Paint used to color a partially negatively charged atom. (d) Wiping paint from the surfaces. (e) Charged marks remained colored after wiping the paint. (f) The heat map of electrostatic energy generated for a 3–piece chain consisting of one negatively charged side chain (GLU) and one positively charged side chain (LYS), at pH = 7, flexible via two main chain angles of θ1 and θ2; Different levels of electrostatic energy for relatively (g) medium, (h) small, and (i) large distances of the two regions in which the opposite charges are concentrated.

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