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How do I interpret the field point patterns?

Tuesday, 10 July 2012 00:00
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Cresset

A representative field point pattern is shown below. Larger field points represent stronger points of potential interaction. The field points are coloured as follows:

  • Blue: Negative field points (like to interact with positives/H-bond donors on a protein)
  • Red: Positive field points (like to interact with negatives/H-bond acceptors on a protein)
  • Yellow: van der Waals surface field points (describing possible surface/vdW interactions)
  • Gold/Orange: Hydrophobic field points (describe regions with high polarisability/hydrophobicity)
Interpretation of a field point pattern. The size of the point indicates the potential strength of the interaction
Field points

It can be seen that ionic groups give rise to the strongest electrostatic fields. Hydrogen bonding groups also give strong electrostatic fields. Aromatic groups encode both electrostatic and hydrophobic fields. Aliphatic groups such as the iso-propyl group give rise to hydrophobic and surface points but are essentially electrostatically neutral.

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Last Updated on Tuesday, 10 July 2012 11:03  
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