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Area-weighted surface charge of hydrogen bonding acceptor atoms HASA2

Definition:

SA -solvent-accessible surface area of H-bonding acceptor atoms

qA - partial charge on H-bonding acceptor atoms

Stot - total 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.
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