TY - JOUR
T1 - Specific solvation effects on the structures and properties of Watson- Crick and reverse Watson-Crick isocytosine-cytosine and guanine-cytosine base pairs
T2 - A theoretical ab initio study
AU - Zhanpeisov, N. U.
AU - Leszczynski, J.
N1 - Funding Information:
This study was supported by the NSF grant OSR-9452857, the ONR grant N00014-95-1-0049, the GA CR grant 203/97/0029, and the Army High Performances Computing Research Center under the auspices of the Department of the Army, Army Research Laboratory cooperative agreement number DAAH04-95-C-008, the content of which does not necessarily reflect the position or the policy of the government, and no official endorsement should be inferred. The Mississippi Center for Supercomputing Research is acknowledged for a generous allotment of computer time.
PY - 1999/9/17
Y1 - 1999/9/17
N2 - Ab initio quantum chemical studies were performed for the standard and most favorable reverse Watson-Crick isocytosine-cytosine (iCC) and guanine- cytosine (GC) complexes in the gas phase and in a water solution. Full geometry optimizations at the Hartree-Fock (HF) level with the 6-31G(d) basis set without any constraints on the planarity of these complexes were carried out. The water solution was modeled by explicit inclusion of a different number of water molecules, which creates the first hydration shell around these base pairs. Single point calculations were also performed at the correlated MP2/6-31G(d) level. The interaction and solvation energies were corrected for the basis set superposition error. It was shown that both the base pairs considered, possessed similar molecular properties in the gas phase. The presence of the N9-H group in guanine causes changes in the structure of the first hydration shell around the RWC GC base pair compared to the RWC iCC pair.
AB - Ab initio quantum chemical studies were performed for the standard and most favorable reverse Watson-Crick isocytosine-cytosine (iCC) and guanine- cytosine (GC) complexes in the gas phase and in a water solution. Full geometry optimizations at the Hartree-Fock (HF) level with the 6-31G(d) basis set without any constraints on the planarity of these complexes were carried out. The water solution was modeled by explicit inclusion of a different number of water molecules, which creates the first hydration shell around these base pairs. Single point calculations were also performed at the correlated MP2/6-31G(d) level. The interaction and solvation energies were corrected for the basis set superposition error. It was shown that both the base pairs considered, possessed similar molecular properties in the gas phase. The presence of the N9-H group in guanine causes changes in the structure of the first hydration shell around the RWC GC base pair compared to the RWC iCC pair.
KW - Ab initio study
KW - Reverse Watson-Crick base pairs
KW - Specific solvation effects
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U2 - 10.1016/S0166-1280(99)00144-X
DO - 10.1016/S0166-1280(99)00144-X
M3 - Article
AN - SCOPUS:0033578930
VL - 487
SP - 107
EP - 115
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-2
ER -