scholarly journals Binding site exchange kinetics revealed through efficient spin–spin dephasing of hyperpolarized 129Xe

2021 ◽  
Vol 12 (1) ◽  
pp. 158-169
Author(s):  
Martin Kunth ◽  
Leif Schröder
Keyword(s):  
Binding Site ◽  
Chemical Exchange ◽  
Spin Dephasing ◽  
Hyperpolarized 129Xe ◽  
Site Exchange ◽  
Exchange Kinetics ◽  
Displacement Assays

Localized detection of hyperpolarized, exchanging Xe spins enables quantitative insights at unprecedented sensitivity for characterizing chemical exchange kinetics in various contexts such as host–guest interactions and displacement assays.

scholarly journals Probing Reversible Guest Binding with Hyperpolarized 129Xe-NMR: Characteristics and Applications for Cucurbit[n]urils

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 957 ◽  
Author(s):  
Jabadurai Jayapaul ◽  
Leif Schröder
Keyword(s):  
Direct Detection ◽  
Chemical Exchange ◽  
Noble Gas ◽  
Chemical Exchange Saturation Transfer ◽  
Future Directions ◽  
Molecular Switching ◽  
129Xe Nmr ◽  
Guest Binding ◽  
Hyperpolarized 129Xe ◽  
Displacement Assays

Cucurbit[n]urils (CB[n]s) are a family of macrocyclic host molecules that find various applications in drug delivery, molecular switching, and dye displacement assays. The CB[n]s with n = 5–7 have also been studied with 129Xe-NMR. They bind the noble gas with a large range of exchange rates. Starting with insights from conventional direct detection of bound Xe, this review summarizes recent achievements with chemical exchange saturation transfer (CEST) detection of efficiently exchanging Xe in various CB[n]-based supramolecular systems. Unprecedented sensitivity has been reached by combining the CEST method with hyperpolarized Xe, the production of which is also briefly described. Applications such as displacement assays for enzyme activity detection and rotaxanes as emerging types of Xe biosensors are likewise discussed in the context of biomedical applications and pinpoint future directions for translating this field to preclinical studies.

scholarly journals Auto-FACE: An NMR Based Binding Site Mapping Program for Fast Chemical Exchange Protein-Ligand Systems

PLoS ONE ◽  
2010 ◽  
Vol 5 (2) ◽  
pp. e8943 ◽  
Author(s):  
Janarthanan Krishnamoorthy ◽  
Victor C. K. Yu ◽  
Yu-Keung Mok
Keyword(s):  
Binding Site ◽  
Chemical Exchange ◽  
Site Mapping ◽  
Fast Chemical ◽  
Mapping Program ◽  
Exchange Protein

scholarly journals Casein kinase II phosphorylation increases the rate of serum response factor-binding site exchange.

1992 ◽  
Vol 11 (1) ◽  
pp. 97-105 ◽  
Author(s):  
R.M. Marais ◽  
J.J. Hsuan ◽  
C. McGuigan ◽  
J. Wynne ◽  
R. Treisman
Keyword(s):  
Binding Site ◽  
Serum Response Factor ◽  
Casein Kinase Ii ◽  
Casein Kinase ◽  
Response Factor ◽  
Factor Binding Site ◽  
Factor Binding ◽  
Site Exchange ◽  
Serum Response

Nuclear magnetic resonance studies of multi-site chemical exchange. I. Matrix formulation of the Bloch equations

1970 ◽  
Vol 48 (23) ◽  
pp. 3641-3653 ◽  
Author(s):  
L. W. Reeves ◽  
K. N. Shaw
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Exchange ◽  
Relaxation Times ◽  
Bloch Equations ◽  
Matrix Formulation ◽  
Exchange Processes ◽  
Site Exchange ◽  
Saturation Effects ◽  
Nuclear Magnetic

A concise matrix formulation of chemical exchange effects on a nuclear magnetic resonance (n.m.r.) spectrum using the Bloch equations is described. The method accommodates many-site exchange processes, site-dependent relaxation times, differing site populations, and saturation effects in a steady-state first-order spectrum. The simple two-site exchange system is analyzed in detail and saturation effects in this system are studied numerically. Alternative forms of the basic lineshape equation are derived, all of which are readily adapted to efficient computer calculations for complete lineshape fitting to obtain kinetic data for complicated chemical exchange processes.

Oxygen site exchange kinetics observed with solid state NMR in a natural zeolite

1998 ◽  
Vol 62 (10) ◽  
pp. 1803-1809 ◽  
Author(s):  
Zhi Xu ◽  
J.F. Stebbins
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Natural Zeolite ◽  
Site Exchange ◽  
Exchange Kinetics ◽  
Oxygen Site

scholarly journals Bacterial spore detection and analysis using hyperpolarized 129Xe chemical exchange saturation transfer (Hyper-CEST) NMR

2014 ◽  
Vol 5 (8) ◽  
pp. 3197-3203 ◽  
Author(s):  
Yubin Bai ◽  
Yanfei Wang ◽  
Mark Goulian ◽  
Adam Driks ◽  
Ivan J. Dmochowski
Keyword(s):  
Bacillus Subtilis ◽  
Nmr Spectroscopy ◽  
Bacillus Anthracis ◽  
Chemical Exchange ◽  
Bacterial Spore ◽  
Chemical Exchange Saturation Transfer ◽  
Saturation Transfer ◽  
Hyperpolarized 129Xe ◽  
Spore Detection

Hyper-CEST 129Xe NMR spectroscopy was employed to detect Bacillus anthracis and Bacillus subtilis spores in solution, and interrogate the layers that comprise their structures.

A unified approach to dynamic NMR based on a physical interpretation of the transition probability

1996 ◽  
Vol 74 (6) ◽  
pp. 819-824 ◽  
Author(s):  
Alex D. Bain ◽  
G.J. Duns
Keyword(s):  
General Theory ◽  
Chemical Exchange ◽  
Transition Probability ◽  
Spin Coherence ◽  
Unified Approach ◽  
Classic Problem ◽  
Initial Magnetization ◽  
Two Factors ◽  
Ab Spin System ◽  
Exchange Kinetics

A general theory of the effect of dynamics (relaxation and (or) exchange) on NMR spectra is presented. This theory is based on a reexamination of the transition probability. The classic expression for this is as the square of the transition moment, but we feel it is useful to separate the square into two separate terms. In the generalization presented here, we show that one of these terms corresponds to the share of the initial magnetization that each spin coherence receives at the start of the experiment. The second term is how much that coherence contributes to the total detected signal. The final intensity is the product of these two factors. For a static spectrum, these two terms are complex conjugates, so the product is real and we recover the standard transition probability. When there is dynamics, the product becomes complex, so the time evolution includes oscillatory and dispersive terms. This means that a dynamic spectrum is still a sum of individual transitions, but the lineshapes are distorted in phase, intensity, position, and linewidth by the dynamic process. In this paper we develop the general theory, and illustrate it with a calculation of the classic problem of mutual exchange in an AB spin system. Key words: NMR spectroscopy, transition probability, chemical exchange, kinetics.

Exchange Kinetics of Herbicides and Quinones at Their Common Binding Site Near Q in Photosystem II

1984 ◽  
pp. 13-16 ◽  
Author(s):  
Wim Vermaas ◽  
Gernot Renger ◽  
Gerhard Dohnt
Keyword(s):  
Photosystem Ii ◽  
Binding Site ◽  
Exchange Kinetics ◽  
Kinetics Of

scholarly journals Molecular Sensing with Host Systems for Hyperpolarized 129Xe

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4627
Author(s):  
Jabadurai Jayapaul ◽  
Leif Schröder
Keyword(s):  
Chemical Engineering ◽  
Chemical Exchange ◽  
Chemical Exchange Saturation Transfer ◽  
Biophysical Parameters ◽  
Molecular Sensing ◽  
Design And Synthesis ◽  
Transient Nature ◽  
Hyperpolarized 129Xe ◽  
Hydrophobic Binding ◽  
Hyperpolarized Noble Gases

Hyperpolarized noble gases have been used early on in applications for sensitivity enhanced NMR. 129Xe has been explored for various applications because it can be used beyond the gas-driven examination of void spaces. Its solubility in aqueous solutions and its affinity for hydrophobic binding pockets allows “functionalization” through combination with host structures that bind one or multiple gas atoms. Moreover, the transient nature of gas binding in such hosts allows the combination with another signal enhancement technique, namely chemical exchange saturation transfer (CEST). Different systems have been investigated for implementing various types of so-called Xe biosensors where the gas binds to a targeted host to address molecular markers or to sense biophysical parameters. This review summarizes developments in biosensor design and synthesis for achieving molecular sensing with NMR at unprecedented sensitivity. Aspects regarding Xe exchange kinetics and chemical engineering of various classes of hosts for an efficient build-up of the CEST effect will also be discussed as well as the cavity design of host molecules to identify a pool of bound Xe. The concept is presented in the broader context of reporter design with insights from other modalities that are helpful for advancing the field of Xe biosensors.

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