Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

Difference between partial positively and negatively charged surface areas

Definition:

DPSA1 = PPSA1 – PNSA1

PPSA1 - positively charged solvent-accessible molecular surface area

PNSA1 - negatively charged solvent-accessible 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.

 

 
   
 
   
University of Florida 2001.
All right reserved