Re: [AMBER] QM on Adenosine

From: Steven M. Graham <>
Date: Wed, 2 Jul 2014 10:25:51 -0400


A little off topic, but...

We've done a series of QM geometry optimizations on adenosine and analogs using Hartree-Fock and MP2 at various levels of theory (6-31G* to 6-311++G**). We've noticed the exocyclic amino group on the adenine base is about 10-15 degrees out of plane in many, if not all cases.

Has anyone else observed this? I don't recall seeing it in the literature. Using FF99 the amino group is, as expected, coplanar with the base.

Steven M. Graham, Ph.D.
Associate Professor
Department of Chemistry
St. John's University
8000 Utopia Parkway
Queens, NY 11439
Office: 335 St. Albert Hall
Voice: 718-990-5217
Fax: 718-990-1876

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Received on Wed Jul 02 2014 - 07:30:07 PDT
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