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Toward an effective and reliable representation of solvent effects in the study of biochemical systems
Author(s) -
Rega Nadia,
Cossi Maurizio,
Barone Vincenzo,
Pomelli Christian Silvio,
Tomasi Jacopo
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:2<219::aid-qua15>3.0.co;2-5
Subject(s) - representation (politics) , scaling , polarizability , chemistry , solvent , macromolecule , computational chemistry , solvent effects , polarizable continuum model , polarization (electrochemistry) , statistical physics , formalism (music) , biological system , molecule , physics , mathematics , organic chemistry , biochemistry , musical , art , geometry , politics , political science , law , visual arts , biology
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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 219–227, 1999