Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 50, Issue 12, Pages 2151-2161Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci100288h
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Funding
- Ministry of Science and Higher Education of Poland [N N204 127338]
- National Medicines Institute
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The energies of individual hydrogen bonds (H-bonds) in A-T and G-C Watson-Crick base pairs were calculated according to the natural bond orbital (NBO) analysis of intermolecular interactions. The extent to which individual H-bonds are helpful in holding the two base pairs together was previously investigated quantitatively by a few different approaches, and the results of the present and previous estimations were compared. The method was validated by the determination of the H-bond strength changes in A-T and G-C pairs upon the substitution of the monomer (base) by two cationic substituents; the systems for which the changes were previously anticipated based on the modifications of the H-bonds' distances.
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