HIGH-PERFORMANCE SIZE-EXCLUSION CHROMATOGRAPHIC BEHAVIOR OF SUBSTITUTED BENZOYLPOLY-L-LYSINES BY PRINCIPAL COMPONENT ANALYSIS AND MOLECULAR-DYNAMICS SIMULATION

Conjugates containing benzoyl residues bound to poly-L-lysine (L-PLL) and L-lysine were prepared. The characterization was performed by UV s pectrophotometry, H-1 NMR, size-exclusion chromatography (HPSEC) and c ircular dichroism. The principal component analysis method was used in order to evaluate the relationships among the retention time in HPSEC and several parameters of the substrates. The results of this approac h suggest that the set of experimental variables give different signif icant information. A molecular dynamics calculation of a model of thes e conjugates shows folding of the polypeptide backbone upon derivatiza tion with the 4-methylbenzoyl group. Multivariate analysis and molecul ar dynamics simulations are important tools for the interpretation of the physicochemical characteristics (including those involved in separ ation science) of hapten-polypeptide and hapten-protein conjugates use d in clinical chemistry and in biotechnology. (C) 1998 Elsevier Scienc e B.V. All rights reserved.