Dear Jiri:
thank you very much. I'm gonna get all the references you recommended.
Right now I'm thinking of the simplest case: two benzene rings
interacting with each other.
[]s,
Roberto
2007/5/21, Jiri Sponer <sponer.ncbr.chemi.muni.cz>:
> Aromatic base stacking and similar interactions are very
> well described by ESP charges + reasonable vdW term.
>
> Nature of base stacking: Reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps
> Author(s): Sponer J, Jurecka P, Marchan I, Luque FJ, Orozco M, Hobza P
> Source: CHEMISTRY-A EUROPEAN JOURNAL 12 (10): 2854-2865 MAR 20 2006
>
> Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field
> Author(s): Jurecka P, Sponer J, Hobza P
> Source: JOURNAL OF PHYSICAL CHEMISTRY B 108 (17): 5466-5471 APR 29 2004
>
> etc .. etc..
>
> The original reference with the above statement is:
>
> Nature of nucleic acid-base stacking: Nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and H-bonded base pairs
> Author(s): Sponer J, Leszczynski J, Hobza P
> Source: JOURNAL OF PHYSICAL CHEMISTRY 100 (13): 5590-5596 MAR 28 1996
>
> Pi charges were (without much effect) tested in:
>
> Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations
> Author(s): Sponer J, Leszczynski J, Hobza P
> Source: JOURNAL OF COMPUTATIONAL CHEMISTRY 17 (7): 841-850 MAY 1996
>
> Jiri Sponer
>
>
>
>
> [ Charset ISO-8859-1 unsupported, converting... ]
> > Dear all:
> >
> > are the Amber force fields suitable to this kind of interaction (pi-pi)?
> >
> > []s,
> >
> > Roberto
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Received on Wed May 23 2007 - 06:07:26 PDT
