ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The molecular dynamics free energy perturbation method was applied to study the solvation effect on the tautomeric equilibria in water solution as well as association of the nucleic acid base pairs in water solution and in vacuo. Tautomerization energies in vacuo calculated by the ab initio SCF-HF method differed from experiment by 1-2 kcal/mol, even if geometry optimization was performed and MP2 correlation energy calculated at 6-31G* basis set was added.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320811
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