Structure and dynamics of hydrogels and organogels: An NMR spectroscopy approach

YE Shapiro - Progress in Polymer Science, 2011 - Elsevier
Hydrogels and organogels are semi-solid systems, in which a liquid phase is immobilized by
a three-dimensional network composed of self-assembled, intertwined polymer/gelator …

Structural dynamics of bio-macromolecules by NMR: The slowly relaxing local structure approach

E Meirovitch, YE Shapiro, A Polimeno… - Progress in nuclear …, 2010 - Elsevier
Protein dynamics by NMR has been reviewed extensively in recent years [1–10]. These
surveys show decisively that information on structure should be complemented by …

Validation of molecular dynamics simulations of biomolecules using NMR spin relaxation as benchmarks: application to the AMBER99SB force field

SA Showalter, R Brüschweiler - Journal of chemical theory and …, 2007 - ACS Publications
Biological function of biomolecules is accompanied by a wide range of motional behavior.
Accurate modeling of dynamics by molecular dynamics (MD) computer simulations is …

Effects of jump dynamics on solid state nuclear magnetic resonance line shapes and spin relaxation times

RL Vold, GL Hoatson - Journal of Magnetic Resonance, 2009 - Elsevier
This paper describes EXPRESS (EXchange Program for RElaxing Spin Systems), a
computer program that simulates the effects of Markovian jump dynamics for a wide variety …

Coupling and decoupling of rotational and translational diffusion of proteins under crowding conditions

M Roos, M Ott, M Hofmann, S Link… - Journal of the …, 2016 - ACS Publications
Molecular motion of biopolymers in vivo is known to be strongly influenced by the high
concentration of organic matter inside cells, usually referred to as crowding conditions. To …

Design Principles and Theory of Paramagnetic Fluorine‐Labelled Lanthanide Complexes as Probes for 19F Magnetic Resonance: A Proof‐of‐Concept Study

KH Chalmers, E De Luca, NHM Hogg… - … A European Journal, 2010 - Wiley Online Library
The synthesis and spectroscopic properties of a series of CF3‐labelled lanthanide (III)
complexes (Ln= Gd, Tb, Dy, Ho, Er, Tm) with amide‐substituted ligands based on 1, 4, 7, 10 …

The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids

B Halle - The Journal of chemical physics, 2009 - pubs.aip.org
NMR relaxation experiments have provided a wealth of information about molecular motions
in macromolecules and ordered fluids. Even though a rigorous theory of spin relaxation is …

A model of interdomain mobility in a multidomain protein

YE Ryabov, D Fushman - Journal of the American Chemical …, 2007 - ACS Publications
Domain mobility plays an essential role in the biological function of multidomain systems.
The characteristic times of domain motions fall into the interval from nano-to milliseconds …

[HTML][HTML] Biomolecular EPR meets NMR at high magnetic fields

K Möbius, W Lubitz, N Cox, A Savitsky - Magnetochemistry, 2018 - mdpi.com
In this review on advanced biomolecular EPR spectroscopy, which addresses both the EPR
and NMR communities, considerable emphasis is put on delineating the complementarity of …

Local Structures in Proteins from Microsecond Molecular Dynamics Simulations: A Symmetry-Based Perspective

Y Pshetitsky, N Mendelman, M Buck… - The Journal of …, 2024 - ACS Publications
We report on a new method for the characterization of local structures in proteins based on
extensive molecular dynamics (MD) simulations, here, 1 μs in length. The N–H bond of the …