Subject: summary on QM calculations on hydrogen bonds

From: <[email-masked]>
Date: Wed, 17 Jul 1996 16:41:24 MET-DST

A week ago, I posted a question regarding QM calculations on hydrogen bonded structures comprising nucleic acic bases and other nitrogen containing aromatics. Here is a short summary of responses. Thanx to all who responded.
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From Vladislav VASILYEV
Some nitrogen containing aromatics (semiempirical and comparison with ab
initio) you can find in:
 V.V. Vasilyev, A.A. Bliznyuk, and A.A. Voityuk, A Combined Quantum
   Chemical/Molecular Mechanical Study of Hydrogen-Bonded Systems.//
   Int.J.Quantum.Chem., 44(1992), 897-930.
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From Irene Newhouse
There are lots of references;  some work was done by Jerzy Leszczynski a few
years back.  I think it came out in one of the ACS [American Chemical Society]
publications, which you may have access to.  It should give references you
can then go hunt down.
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From Bill Ross
Much ab initio work on nucleic acids has been done by
J. Sponer, P. Hobza, J. Florian and their collaborators, e.g.
 Bifurcated H Bonds in DNA Xtl Structs. An ab Initio Quantum Chem Study
 Sponer & Hobza JACS 116, 709-714 (1994)
 Ab init .. G-C base pair conformers in gas phase & polar solvents
 Florian, Leszczynski, Scheiner, Molec. Phys. 84:3, 469-480 (1995)
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From Ryszard Czerminski
 5. R. Czermi\o"n\'"ski, K. Kuczera, H. Rostkowska, M. Nowak and K.
Szczepaniak
"Autoassociates and Tautomerism of 2-oxo-5-halogeno-pyrimidines :
Theoretical and Experimental Investigations"
J. Mol. Struct. 140, 235 (1986)
 6. R. Czermi\o"n\'"ski
"Intermolecular Interactions : Reliability of Results Obtained for
Small Hydrogen Bonded Dimers by Claveries Method"
Int. J. Quant. Chem. 31, 649 (1987)
 7. R. Czermi\o"n\'"ski  "Reparametrization
of Claverie's Method for Intermolecular Energy Calculation"
J. Mol. Struct. 170, 245 (1988)
 9. W.B. Person, K. Szczepaniak, M. Szczesniak, J.S. Kwiatkowski, L.
Hernandez and R. Czermi\o"n\'"ski
"Tautomerism of Nucleic Acid Bases and the Effect of Molecular
Interactions on Tautomeric Equilibria"
J. Mol. Struct. 194, 239 (1989)
 10. R. Czermi\o"n\'"ski, J.S. Kwiatkowski, W.B. Person and K.
Szczepaniak -
"Quantum-Mechanical Studies of the Structures of Cytosine Dimers
and Guanine-Cytosine Pairs"
J. Mol. Struct. 198, 297 (1989)
 15. R. Czermi\o"n\'"ski, K. Szczepaniak, W.B. Person, J.S. Kwiatkowski
"Intermolecular Interactions and Tautomerism of Nucleic Acid Bases
and their Analogues"  J. Mol. Struct. 237, 151 (1990)
-----------------------
Enclosed is my list of other references:
1) Z. Dega-Szafran, M. Gdaniec, M. Grundwald-Wyspianska, Z. Kosturkiewicz, J Koput, P. Krzyzanowski, M. Szafran (on X-ray, FT-IR and PM3 studies of H-bonded complexes of some pyridines), J. Mol. Struct. 270 (1992) 99.
2) S.G. Stepanian, G.G. Sheina, E.D. Radchenko (MNDO/M study of pyrimidine bases), Yu.P. Blagoi, J. Mol. Struct. 270 (1992) 459.
3) A. Destexhe, J. Smets, L. Adamowicz, G. Maes (ab initio studies of pyridine and pyrimidine complexes with water), J.Phys. Chem. 98 (1994) 1506.
4) J. Smets, L. Adamowicz, G. Maes (ab initio studies of 4-aminopyridine and 4-aminopyrimidine complexes with water), J.Phys. Chem. 99 (1995) 6387.

                           Cheers,
                                                     Zeljka

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M.Sc. Zeljka Medven                           Area code: 385-1
Department of Chemistry                       Phone:     456-1089
Rugjer Boskovic Institute                     Fax:       272-648
POB 1016, HR-10001 Zagreb, Croatia            e-mail:    [email-masked]
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