Calculation of partition coefficient and hydrophobic moment of the secondary structure of lysozyme

A method that pel mits a semiquantitative estimate of the partitioning of a ny solute between any two media is presented. As an example, the partition coefficients and hydrophobic moment of the secondary structure of lysozyme are calculated. Program GSCAP is written as a version of Pascal's solvent-d ependent conformational analysis (SCAP) program. The dipole moments calcula ted for the helices are trebled with respect to that for the sheet. For hel ices, the main contribution to the water-accessible surface area is the hyd rophobic term, while the hydrophilic part dominates in the sheet. Molecular globularity and the three studied partition coefficients differentiate bet ween helices and sheet. (C) 2001 Elsevier Science B.V. All rights reserved.