Fig. 5: Representative structures from global best simulations. | Nature Machine Intelligence

Fig. 5: Representative structures from global best simulations.

From: Dynamic particle swarm optimization of biomolecular simulation parameters with flexible objective functions

Fig. 5

a,b, LAO protein (seed 1790954) (a) and ADK (seed 1795691) (b). Structures with maximum GDT are shown (coloured) and are almost identical to the respective target states (grey). The colouring indicates the displacement of each alpha carbon in the simulated structure with respect to the target state. The average alpha-carbon displacement in each coloured structure with respect to each grey structure is given. Structures are visualized with PyMOL58.

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