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| We compute a 5-dimensional scalar field given by the interaction of energy between a small ligand and a large receptor molecule with three translational degrees of freedom and two rotational degrees of freedom of the ligand. This display is performed directly by a projection from 5D space to 2D space without a slicing/isocontouring stage. The information contained in the dataset is preserved in its globality. | ||
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To get better understanding we need to explore different view of the
dataset. Changing the axis as in the picture on the left we stretch one
of translational degrees of freedom. This give rise to the view on the
left-top where we can see that the two large regions are in turn
divided each into two. On the bottom right one can notice an
interesting site in green where the ligand can move along the interface
with the receptor without being subject to a repulsion force. Again
removing all the color but the red we can see clearly that in the
central region there are no red spot meaning it is
completely repulsive (see left-bottom image). Note that this kind of
check by partial color removal is necessary because some red spot might
be hiddent in the blue region |
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Consider
the coordinate system where one of the axis (representing one of the
rotational degrees of freedom) is much longer than the others. This
gives the field depicted on the right-top where in red shows
the regions of negative potential (the ligand is free to move in a
region of attraction from the receptor.)In blue are the regions of
high positive potential (the ligand collides with the receptor.) The green color shows the region of
free movement 0-potential regions. From the
picture (viewed from one of the rotational degrees of freedom) it
is clear that low or high angles (large red spots) are more favorable
for binding molecules since the ligand has large regions
of movement.