MOLECULAR ASSOCIATIONS FROM AB-INITIO PAIR POTENTIALS .2. A NEW HYDROPHILICITY SCALE FOR AMINO-ACIDS

A recently proposed formulation developed for the study of molecular a ssociations was used to analyse the solute-water interaction (solvatio n) of the 20 commonly occurring amino acids. As a direct application o f the computational results, a new scale of hydrophilicities is propos ed and compared with other scales reported in the literature. Satisfac tory agreement was found between the new scale and the experimental sc ale obtained by Wolfenden et al. (R. Wolfenden, L. Andersson, P.M. Cul lis and C.C.B. Southgate, Biochemistry, 20 (1981) 849).