Toward an effective and reliable representation of solvent effects in the study of biochemical systems

New computational strategies for the representation of solvent effects in t he study of biological macromolecules are examined, in which the polarizabl e continuum model (PCM) is coupled to a classical representation of the sol ute. Both energies and analytical gradients can be computed at this level, taking into account polarization effects. A number of improvements of the s tandard algorithm were also introduced which significantly improved the sca ling of the method for large systems. The reliability of these new procedur es was tested for model peptides containing standard and nonstandard amino acid residues. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 219-22 7, 1999.