Solvent effects on the NMR shieldings of stacked DNA base pairs

Martínez, Fernando; Adler, Natalia S.; Cavasotto, Claudio N.; Aucar, Gustavo A.

doi:10.1039/d2cp00398h

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“…Non-covalent and weak, long range interactions are important in solution. Solvent effects on the NMR shieldings of stacked DNA base pairs were theoretically studied by Aucar et al 93 Inclusion complexes, in particular employing water soluble and nontoxic b-cyclodextrin as host molecule, are promising molecular systems for modern therapy based on drug delivery systems (DDS). Didier et al 94 performed theoretical characterization of potential inclusion complex of (s)-2-isopropyl-1-(o-nitrophenyl)sulfonyl) aziridine with b-cyclodextrin.…”

Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Theory and computation of nuclear shielding

2023

Nuclear Magnetic Resonance

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This chapter continues earlier reviews of essential works on theoretical issues of nuclear magnetic shieldings published from 1 January to 31 December 2022. As previously, the chapter concentrates on theoretical calculations of nuclear shielding parameters and/or chemical shifts in case of free molecules in the gas phase and solution, and in some cases in the solid state using a periodic formulation. The nuclear shieldings in solution are mainly calculated using inexpensive polarizable continuum model of solvent (PCM). The use of discrete solvent molecules (in particular water and other polar solvents), which is essential for correct description of hydrogen bonding, is often omitted by numerous authors. Most calculations use a relatively simple and fast, but reliable density functional theory (DFT) combined with gauge-including atomic orbital (GIAO) approach. On the other hand, reports on prediction of nuclear magnetic shielding parameters using high level theoretical methods combined with large and flexible basis sets are not so common due to the enormous computational cost. In addition, correction of raw theoretical nuclear magnetic shieldings due to ro-vibration (zero-point vibration correction, ZPVC) and temperature corrections (TC), as well as implicit and explicit solvent effects and relativistic corrections are not often reported.

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Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Theory and computation of nuclear shielding

2023

Nuclear Magnetic Resonance

View full text Add to dashboard Cite

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Solvent effects on the NMR shieldings of stacked DNA base pairs

Abstract: Stacking effects are among the most important ones in DNA. We have recently studied its influence in fragments of DNA through the analysis of NMR magnetic shieldings, firstly in vacuo....

Cited by 1 publication

References 68 publications

Theory and computation of nuclear shielding

Theory and computation of nuclear shielding

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