scholarly journals Conformational equilibrium and internal dynamics in the iso-propanol–water dimer

2017 ◽  
Vol 19 (1) ◽  
pp. 568-573 ◽  
Author(s):  
Luca Evangelisti ◽  
Qian Gou ◽  
Gang Feng ◽  
Walther Caminati ◽  
Griffin J. Mead ◽  
...  
Keyword(s):  
Conformational Equilibrium ◽  
Water Dimer ◽  
Rotational Spectroscopy ◽  
Internal Dynamics ◽  
Water Dimers

Using rotational spectroscopy, we report characterization of two iso-propanol–water dimers. We further characterize the dynamics of one isomer.

scholarly journals How wide is the window opened by high-resolution relaxometry on the internal dynamics of proteins in solution?

2021 ◽  
Vol 75 (2-3) ◽  
pp. 119-131
Author(s):  
Albert A. Smith ◽  
Nicolas Bolik-Coulon ◽  
Matthias Ernst ◽  
Beat H. Meier ◽  
Fabien Ferrage
Keyword(s):  
Nuclear Magnetic Resonance ◽  
High Resolution ◽  
High Field ◽  
Rotational Diffusion ◽  
Relaxation Data ◽  
Internal Dynamics ◽  
Nmr Relaxometry ◽  
Analysis Of Dynamics

AbstractThe dynamics of molecules in solution is usually quantified by the determination of timescale-specific amplitudes of motions. High-resolution nuclear magnetic resonance (NMR) relaxometry experiments—where the sample is transferred to low fields for longitudinal (T1) relaxation, and back to high field for detection with residue-specific resolution—seeks to increase the ability to distinguish the contributions from motion on timescales slower than a few nanoseconds. However, tumbling of a molecule in solution masks some of these motions. Therefore, we investigate to what extent relaxometry improves timescale resolution, using the “detector” analysis of dynamics. Here, we demonstrate improvements in the characterization of internal dynamics of methyl-bearing side chains by carbon-13 relaxometry in the small protein ubiquitin. We show that relaxometry data leads to better information about nanosecond motions as compared to high-field relaxation data only. Our calculations show that gains from relaxometry are greater with increasing correlation time of rotational diffusion.

Neutral and anionic phosphate-diesters as molecular templates for the encapsulation of a water dimer

2018 ◽  
Vol 54 (84) ◽  
pp. 11913-11916 ◽  
Author(s):  
Vivek Gupta ◽  
Biswajit Santra ◽  
Debdeep Mandal ◽  
Shubhajit Das ◽  
Ramakirushnan Suriya Narayanan ◽  
...  
Keyword(s):  
Water Dimer ◽  
Phosphate Diesters ◽  
Water Dimers

Neutral and anionic phosphate diesters act as molecular templates for the encapsulation of water dimers.

Characterization of the bifurcated structure of the water dimer

1991 ◽  
Vol 95 (3) ◽  
pp. 1825-1828 ◽  
Author(s):  
Colin J. Marsden ◽  
Brian J. Smith ◽  
John A. Pople ◽  
Henry F. Schaefer ◽  
Leo Radom
Keyword(s):  
Water Dimer

Conformational Equilibrium and Internal Dynamics of E-Anethole: A Rotational Study

2016 ◽  
Vol 120 (27) ◽  
pp. 6587-6591 ◽  
Author(s):  
Camilla Calabrese ◽  
Qian Gou ◽  
Assimo Maris ◽  
Sonia Melandri ◽  
Walther Caminati
Keyword(s):  
Conformational Equilibrium ◽  
Internal Dynamics

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

2014 ◽  
Vol 5 (3) ◽  
pp. 534-540 ◽  
Author(s):  
Cristina Puzzarini ◽  
Malgorzata Biczysko ◽  
Vincenzo Barone ◽  
Laura Largo ◽  
Isabel Peña ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Spectroscopy Study ◽  
Peptide Linkage

scholarly journals COUPLED CLUSTER CHARACTERIZATION OF 1-, 2-, AND 3-PYRROLYL FOR VIBRATIONAL AND ROTATIONAL SPECTROSCOPY

2021 ◽  
Author(s):  
Sommer Johansen ◽  
Kyle Crabtree ◽  
Anna Wannenmacher ◽  
J. Westerfield ◽  
Zhongxing Xu
Keyword(s):  
Coupled Cluster ◽  
Rotational Spectroscopy
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