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Difference between atomic charge weighted partial positive and negative surface areas

Definition:

DPSA2 = PPSA2 PNSA2

PPSA2 total charge weighted partial positively charged molecular surface area

PNSA2 - total charge weighted partial negatively charged molecular surface area

Reference:

  1. D.T. Stanton, P.C. Jurs, Anal. Chem., 1990 62, 2323; D.T. Stanton, L.M. Egolf, P.C. Jurs, M.G. Hicks, J. Chem. Inf. Comput. Sci., 1992 32, 306.

 

 
   
 
   
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