Figure 3 | Scientific Reports

Figure 3

From: Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule

Figure 3

(a) Bosentan’s “core region”, which is surrounded by a red broken line. The core region located at the center of bosentan can be regarded approximately as a rigid body. Therefore, the core region is a representative part to express the bosentan position and orientation. (b) Distance distribution function \(P_{DDF} \left( {RMSD} \right)\) and (c) radial distribution function \(P_{RDF} \left( {RMSD} \right)\) are presented for both \(RMSD_{whole}\) and \(RMSD_{core}\). Definitions of \(RMSD\), \(P_{DDF}\), and \(P_{RDF}\) are given in Subsection 3.2 of SI.

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