MONTE-CARLO SIMULATION OF THE PEPTIDE CONDENSING SYSTEM 0.5 M CUCL2/5 M NACL/H2O

Monte Carlo simulations have been performed for the system 0.5 M CuCl2/5 M NaCl/H2O which has been found to induce condensation of amino acids to peptides. Two water potentials (CF and MCY) have been used and compared. Methodical aspects and comparison with experimental data are in favor of the results obtained with the CF potential. A large number of solvate species are found to coexist in the system, and the results of the simulations allow one to conclude which species should be most active in the reaction mechanism of the peptide formation. CuCl+(H2O)n can be assumed to be the main species for amino acid complexation, whereas sufficient Na+(H2O)n ions with incomplete hydration shell are found in order to provide a strong source of water removal in the condensation process.