Quantum chemical study of structure, energy, rotational constants, electric dipole moments and electric field gradients of all isomeric adenines

Ha, Tae–Kyu; Keller, M.J.; Gunde, R.; Gunthard, H.H.

doi:10.1016/0166-1280(96)04480-6

Cited by 34 publications

(66 citation statements)

References 22 publications

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“…The results presented in Table 5 confirm this analysis. G) No well-defined variation with the size of the R group has been observed for the NQCC values of the 14 N and 17 O nuclei belonging to the peptide bond. Also, no correlation could be established between the calculated 14 N and 17 O NQCC values and the C_O and C -N bond lengths.…”

Section: Optimized Values Of the Inter-atomic Distances R O -N (Betwementioning

confidence: 94%

“…In a 17 O-H group, as well as in a 17 O. . .H hydrogen bond, the rather strong proton-oxygen magnetic dipole -dipole interactions produce a fine structure in the 17 O NQR spectrum which may be used for the determination of the O -H distance and the orientation of the O -H bond in the principal axes frame of the EFG tensor [43]. The values of the EFG tensor elements at the oxygen site depend mainly on the electric charge distribution in the chemical bonds formed by oxygen [44].…”

Section: Optimized Values Of the Inter-atomic Distances R O -N (Betwementioning

confidence: 99%

“…In this work, it has been stated that the calculated NQCC value for the 17 O atom of the peptide bond in proteins depends on the specific conformation of the backbone. This parameter is observably different between a-helices and h-sheets.…”

Section: Introductionmentioning

confidence: 99%

“…Since, it involves only the ground state wave function, calculation of the EFG should be easier and faster than the calculation of the NMR chemical shifts. Therefore, theoretical efforts needed to devote to the interpretation of NQR spectroscopy are less than that of NMR spectroscopy [16,17].…”

Section: Introductionmentioning

confidence: 99%

“…In the study of small protein fragments reported by Torrent et al, the 17 O and 14 N NQCC values and their asymmetry parameters were calculated theoretically to distinguish between the two secondary structures, a-helix and h-sheet, of proteins. In this work, it has been stated that the calculated NQCC value for the 17 O atom of the peptide bond in proteins depends on the specific conformation of the backbone.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers

Ghaderi

Sabzyan

Hadipour

2006

Biophysical Chemistry

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Section: Optimized Values Of the Inter-atomic Distances R O -N (Betwementioning

confidence: 94%

Section: Optimized Values Of the Inter-atomic Distances R O -N (Betwementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers

Ghaderi

Sabzyan

Hadipour

2006

Biophysical Chemistry

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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

Šponer¹,

Leszczyński²,

Hobza³

2001

Biopolymers

429

357

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This review summarizes results concerning molecular interactions of nucleic acid bases as revealed by advanced ab initio quantum chemical (QM) calculations published in last few years. We first explain advantages and limitations of modern QM calculations of nucleobases and provide a brief history of this still rather new field. Then we provide an overview of key electronic properties of standard and selected modified nucleobases, such as their charge distributions, dipole moments, polarizabilities, proton affinities, tautomeric equilibria, and amino group hybridization. Then we continue with hydrogen bonding of nucleobases, by analyzing energetics of standard base pairs, mismatched base pairs, thio‐base pairs, and others. After this, the nature of aromatic stacking interactions is explained. Also, nonclassical interactions in nucleic acids such as interstrand bifurcated hydrogen bonds, interstrand close amino group contacts, C—H … O interbase contacts, sugar–base stacking, intrinsically nonplanar base pairs, out‐of‐plane hydrogen bonds, and amino–acceptor interactions are commented on. Finally, we overview recent calculations on interactions between nucleic acid bases and metal cations. These studies deal with effects of cation binding on the strength of base pairs, analysis of specific differences among cations, such as the difference between zinc and magnesium, the influence of metalation on protonation and tautomeric equlibria of bases, and cation–π interactions involving nucleobases. In this review, we do not provide methodological details, as these can be found in our preceding reviews. The interrelation between advanced QM approaches and classical molecular dynamics simulations is briefly discussed. © 2002 Wiley Periodicals, Inc. Biopoly (Nucleic Acid Sci) 61: 3–31, 2002; DOI 10.1002/bip.10048

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DFT calculations of amine‐imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water

Hasanein¹,

Senior²

2011

Int J of Quantum Chemistry

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Quantum chemical study of structure, energy, rotational constants, electric dipole moments and electric field gradients of all isomeric adenines

Cited by 34 publications

References 22 publications

Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers

Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers

Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

DFT calculations of amine‐imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water

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