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Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 March 2021) | Viewed by 15483

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Prof. Dr. Danuta Kruk

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Faculty of Mathematics and Computer Science, University of Warmia&Mazury in Olsztyn, Słoneczna 54, 10-710 Olsztyn, Poland
Interests: nuclear magnetic resonance relaxometry
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Dear Colleagues,

Nuclear magnetic resonance (NMR) is considered one of the most powerful techniques for investigating molecular and ionic dynamics. The main NMR methods exploited for this purpose encompass spectroscopy, diffusometry, and relaxometry. The highly-developed, extremely versatile NMR methods are used for the study of all types of soft matter and solid systems. The applications range from simple liquids, via macromolecular systems, like polymers, proteins or dendrimers, to various kinds of solids and even tissues. The great advantages of NMR methods include the broad time scale of the dynamic processes probed (from ms to ps), the unique potential to reveal the underlying mechanism of motion, and the atomistic resolution, especially when combined with isotope substitution. There are numerous examples of scientific and technological problems addressed by NMR: mechanisms of ionic motion and diffusion paths in novel solid and liquid electrolytes, efficiency of tailored contrast agents for medical diagnostics based on magnetic resonance imaging, and dynamical properties of polymers and dendrimers, including drug delivery systems or mechanisms of molecular and ionic interactions with surfaces.

This Special Issue is meant to provide an extensive overview of a variety of applications of NMR-based experimental methods, accompanied by parallel theoretical development, for the purpose of demonstrating their potential for interdisciplinary studies involving material sciences, physics, chemistry, biology, and medicine.

Prof. Dr. Danuta Kruk
Guest Editor

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Keywords

NMR
Dynamics
Diffusion
Spectroscopy
Relaxation

Published Papers (5 papers)

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Research

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13 pages, 5659 KiB

Open AccessArticle

by Danuta Kruk, Elzbieta Masiewicz, Sylwia Lotarska, Roksana Markiewicz and Stefan Jurga

Int. J. Mol. Sci. 2021, 22(17), 9117; https://doi.org/10.3390/ijms22179117 - 24 Aug 2021

Cited by 8 | Viewed by 1705

Abstract

¹H and ¹⁹F spin-lattice relaxation experiments have been performed for butyltriethylammonium bis(trifluoromethanesulfonyl)imide in the temperature range from 258 to 298 K and the frequency range from 10 kHz to 10 MHz. The results have thoroughly been analysed in terms of a relaxation model taking into account relaxation pathways associated with ¹H–¹H, ¹⁹F–¹⁹F and ¹H–¹⁹F dipole–dipole interactions, rendering relative translational diffusion coefficients for the pairs of ions: cation–cation, anion–anion and cation–anion, as well as the rotational correlation time of the cation. The relevance of the ¹H–¹⁹F relaxation contribution to the ¹H and ¹⁹F relaxation has been demonstrated. A comparison of the diffusion coefficients has revealed correlation effects in the relative cation–anion translational movement. It has also turned out that the translational movement of the anions is faster than of cations, especially at high temperatures. Moreover, the relative cation–cation diffusion coefficients have been compared with self-diffusion coefficients obtained by means of NMR (Nuclear Magnetic Resonance) gradient diffusometry. The comparison indicates correlation effects in the relative cation–cation translational dynamics—the effects become more pronounced with decreasing temperature. Full article

(This article belongs to the Special Issue Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance)

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13 pages, 1169 KiB

Open AccessArticle

Insights Into the Micelle-Induced β-Hairpin-to-α-Helix Transition of a LytA-Derived Peptide by Photo-CIDNP Spectroscopy

by M. Victoria Gomez, Margarita Ruiz-Castañeda, Philipp Nitschke, Ruth M. Gschwind and M. Angeles Jiménez

Int. J. Mol. Sci. 2021, 22(13), 6666; https://doi.org/10.3390/ijms22136666 - 22 Jun 2021

Cited by 1 | Viewed by 1904

Abstract

A choline-binding module from pneumococcal LytA autolysin, LytA_239–252, was reported to have a highly stable nativelike β-hairpin in aqueous solution, which turns into a stable amphipathic α-helix in the presence of micelles. Here, we aim to obtain insights into this DPC-micelle triggered β-hairpin-to-α-helix conformational transition using photo-CIDNP NMR experiments. Our results illustrate the dependency between photo-CIDNP phenomena and the light intensity in the sample volume, showing that the use of smaller-diameter (2.5 mm) NMR tubes instead of the conventional 5 mm ones enables more efficient illumination for our laser-diode light setup. Photo-CIDNP experiments reveal different solvent accessibility for the two tyrosine residues, Y249 and Y250, the latter being less accessible to the solvent. The cross-polarization effects of these two tyrosine residues of LytA_239–252allow for deeper insights and evidence their different behavior, showing that the Y250 aromatic side chain is involved in a stronger interaction with DPC micelles than Y249 is. These results can be interpreted in terms of the DPC micelle disrupting the aromatic stacking between W241 and Y250 present in the nativelike β-hairpin, hence initiating conversion towards the α-helix structure. Our photo-CIDNP methodology represents a powerful tool for observing residue-level information in switch peptides that is difficult to obtain by other spectroscopic techniques. Full article

(This article belongs to the Special Issue Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance)

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16 pages, 3844 KiB

Open AccessArticle

Influence of Alkyl Chain Length on Thermal Properties, Structure, and Self-Diffusion Coefficients of Alkyltriethylammonium-Based Ionic Liquids

by Roksana Markiewicz, Adam Klimaszyk, Marcin Jarek, Michał Taube, Patryk Florczak, Marek Kempka, Zbigniew Fojud and Stefan Jurga

Int. J. Mol. Sci. 2021, 22(11), 5935; https://doi.org/10.3390/ijms22115935 - 31 May 2021

Cited by 22 | Viewed by 3651

Abstract

The application of ionic liquids (ILs) has grown enormously, from their use as simple solvents, catalysts, media in separation science, or electrolytes to that as task-specific, tunable molecular machines with appropriate properties. A thorough understanding of these properties and structure–property relationships is needed to fully exploit their potential, open new directions in IL-based research and, finally, properly implement the appropriate applications. In this work, we investigated the structure–properties relationships of a series of alkyltriethylammonium bis(trifluoromethanesulfonyl)imide [TEA-R][TFSI] ionic liquids in relation to their thermal behavior, structure organization, and self-diffusion coefficients in the bulk state using DSC, FT-IR, SAXS, and NMR diffusometry techniques. The phase transition temperatures were determined, indicating alkyl chain dependency. Fourier-transformed infrared spectroscopy studies revealed the structuration of the ionic liquids along with alkyl chain elongation. SAXS experiments clearly demonstrated the existence of polar/non-polar domains. The alkyl chain length influenced the expansion of the non-polar domains, leading to the expansion between cation heads in polar regions of the structured IL. ¹H NMR self-diffusion coefficients indicated that alkyl chain elongation generally caused the lowering of the self-diffusion coefficients. Moreover, we show that the diffusion of anions and cations of ILs is similar, even though they vary in their size. Full article

(This article belongs to the Special Issue Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance)

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18 pages, 945 KiB

Open AccessArticle

Tuning the ¹H NMR Paramagnetic Relaxation Enhancement and Local Order of [Aliquat]⁺-Based Systems Mixed with DMSO

by Rui Cordeiro, Maria J. Beira, Carlos Cruz, João L. Figueirinhas, Marta C. Corvo, Pedro L. Almeida, Andreia A. Rosatella, Carlos A. M. Afonso, Carla I. Daniel and Pedro J. Sebastião

Int. J. Mol. Sci. 2021, 22(2), 706; https://doi.org/10.3390/ijms22020706 - 12 Jan 2021

Cited by 4 | Viewed by 2900

Abstract

Understanding the behavior of a chemical compound at a molecular level is fundamental, not only to explain its macroscopic properties, but also to enable the control and optimization of these properties. The present work aims to characterize a set of systems based on [...] Read more.

_{4}

] and on mixtures of these with different concentrations of DMSO by means of

^{1}

H NMR relaxometry, diffusometry and X-ray diffractometry. Without DMSO, the compounds reveal locally ordered domains, which are large enough to induce order fluctuation as a significant relaxation pathway, and present paramagnetic relaxation enhancement for the [Aliquat][Cl] and [Aliquat][FeCl

_{4}

] mixture. The addition of DMSO provides a way of tuning both the local order of these systems and the relaxation enhancement produced by the tetrachloroferrate anion. Very small DMSO volume concentrations (at least up to 1%) lead to enhanced paramagnetic relaxation without compromising the locally ordered domains. Larger DMSO concentrations gradually destroy these domains and reduce the effect of paramagnetic relaxation, while solvating the ions present in the mixtures. The paramagnetic relaxation was explained as a correlated combination of inner and outer-sphere mechanisms, in line with the size and structure differences between cation and anion. This study presents a robust method of characterizing paramagnetic ionic systems and obtaining a consistent analysis for a large set of samples having different co-solvent concentrations. Full article

(This article belongs to the Special Issue Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance)

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Review

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19 pages, 1352 KiB

Open AccessReview

A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

by Anna Helena Mazurek, Łukasz Szeleszczuk and Dariusz Maciej Pisklak

Int. J. Mol. Sci. 2021, 22(9), 4378; https://doi.org/10.3390/ijms22094378 - 22 Apr 2021

Cited by 24 | Viewed by 4560

Abstract

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations. Full article

(This article belongs to the Special Issue Molecular and Ionic Dynamics by Means of Nuclear Magnetic Resonance)

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