There might be something in these publications:
http://www.sciencedirect.com/science/article/pii/S0008621509003735
http://pubs.acs.org/doi/abs/10.1021/jp107620h
Hope that helps...
On Tue, Aug 2, 2011 at 11:33 AM, Steven M. Graham <grahams.stjohns.edu>wrote:
> Folks:
>
> Is anyone aware of literature describing Amber versus ab initio (e.g.
> 6-31G) in terms of sugar pucker geometries as one covers the entire sugar
> pucker cycle of a free nucleoside (not an oligo)? In other words, I'm
> looking for a comparison of the energies as one goes north to east to south
> to west and back to north (the entire pseudorotation phase space from P=0 to
> P=360).
>
> Given that 6-31G* data is used to calculate RESP charges, I would think
> someone would have compared 6-31G* geometry-optimized structures to
> Amber-optimized structures whose charges were derived using RESP and the
> 6-31G* ESP - yet I have had little luck in finding such head-to-head
> comparisons.
>
> Steven M. Graham. Ph.D.
> Associate Professor
> Department of Chemistry
> St. John's University
> 8000 Utopia Parkway
> Queens, NY 11439
> 718-990-5217
> grahams.stjohns.edu
>
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Received on Tue Aug 02 2011 - 20:00:02 PDT
