New computational strategies for the representation of solvent effects in the study of biological macromolecules are examined, in which the polarizable continuum model (PCM) is coupled to a classical representation of the solute. Both energies and analytical gradients can be computed at this level, taking into account polarization effects. A number of improvements of the standard algorithm were also introduced which significantly improved the scaling of the method for large systems. The reliability of these new procedures was tested for model peptides containing standard and nonstandard amino acid residues. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 219-227, 1999.
Toward an effective and reliable representation of solvent effects in the study of biochemical systems RID C-3671-2008 RID E-4986-2010
POMELLI, CHRISTIAN SILVIO;
1999-01-01
Abstract
New computational strategies for the representation of solvent effects in the study of biological macromolecules are examined, in which the polarizable continuum model (PCM) is coupled to a classical representation of the solute. Both energies and analytical gradients can be computed at this level, taking into account polarization effects. A number of improvements of the standard algorithm were also introduced which significantly improved the scaling of the method for large systems. The reliability of these new procedures was tested for model peptides containing standard and nonstandard amino acid residues. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 219-227, 1999.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
