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

✍ Scribed by Nadia Rega; Maurizio Cossi; Vincenzo Barone; Christian Silvio Pomelli; Jacopo Tomasi

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
231 KB
Volume
73
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

New computational strategies for the representation of solvent effects in the study of biological macromolecules are examined, in which the polarizable continuum Ε½ . 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.

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