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The other C and H atoms are represented by the smallest circles.
Si and Au atoms are represented by red and yellow dots, respectively.
Ge/Si, Mo, and S atoms are represented by blue, purple, and yellow balls, respectively.
Fe, Co, Mg, and O atoms are represented by yellow, blue, green, and red balls, respectively.
The Mg atoms are represented with their trajectory (pink dotted lines) during half a picosecond.
2. Representation of interfacial atoms by un-directional graph; atoms are represented by labeled nodes, and distances connecting them are represented by labeled edges.
Similar(43)
Whereas in the original work [1] atoms were represented by their element number and partial charge, we employ a bounded depth-first-search to enumerate the complete neighbourhood of each non-carbon atom up to specified depth.
This subset of all the protein atoms is represented as a series of graphs of vertices and edges, as shown in Figure 1.
The protein active site (with the exact coordinates of all its constituent atoms) is represented by a set of energy grids describing various types of protein-ligand interactions.
Ligand atoms were represented by the most similar Rosetta atom type, their coordinates were re-centered to the origin, and their partial charges were assigned by OpenEye's AM1-BCC implementation.
In the second region (Region II), the average potential coming from N– N extern MM atoms is represented by a dipole using the following relationship: (16) ξ o = 2 q r OR 3 r OR where ξ O is electric field at point O (the geometrical center of QM system) and r OR is pointing along ξ O to charge q.
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