Molecular Docking for Ligand-Receptor Binding Process Based on Heterogeneous Computing

Figure 1

Docking-based ligand-receptor binding process. (a) A lattice model is constructed for the β2AR by dividing the large cubic box surrounding the protein into many small cubic boxes (lattices). The color of small lattices is pink. (b) Blue stick represents the possible ligand-binding pathway addressed by using the Voronoi mesh-based MOLE [37] algorithm. We pick out lattices that enclose the possible binding pockets and the ligands entering and leaving paths. Each lattice (gray lattice) represents a docking task. (c) The stick represents the ligand. Ligand is in the binding pocket of protein.

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