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. Author manuscript; available in PMC: 2014 Jan 1.
Published in final edited form as: J Comput Phys. 2014 Jan;257(Pt A):10.1016/j.jcp.2013.09.034. doi: 10.1016/j.jcp.2013.09.034

Table 7.

Polarized curvatures as binding indicators of protein surfaces. Maximal curvature (κ1), minimal curvature (κ2), positive electrostatic surface potential (Φ+) and negative electrostatic surface potential (Φ) are combined to indicate potential binding sites.

κ1 > 0 κ2 < 0
Φ+ > 0 site for negatively charged protein site for negatively charged small ligand
Φ < 0 site for positively charged protein site for positively charged small ligand