Internal dynamics in the molecular complex of CF3CN and H2O

2015 ◽  
Vol 17 (26) ◽  
pp. 17266-17270 ◽  
Author(s):  
Wei Lin ◽  
Anan Wu ◽  
Xin Lu ◽  
Xiao Tang ◽  
Daniel A. Obenchain ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Molecular Complex ◽  
Microwave Spectroscopy ◽  
Internal Dynamics ◽  
Water Complex

The internal dynamics of the trifluoroacetonitrile–water complex characterized by high resolution microwave spectroscopy and ab initio calculations.

Chalcogen bond and internal dynamics of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex

2019 ◽  
Vol 21 (28) ◽  
pp. 15656-15661 ◽  
Author(s):  
Yan Jin ◽  
Xiaolong Li ◽  
Qian Gou ◽  
Gang Feng ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
High Resolution ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Internal Dynamics ◽  
Chalcogen Bond ◽  
Water Complex

The rotational spectrum of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex has been investigated by high resolution rotational spectroscopy. Inversion of the water around its C2 axis is hindered by a barrier determined to be 87.4(2) cm−1.

A microwave spectroscopic and ab initio study of keto–enol tautomerism and isomerism in the cyclohexanone–water complex

2019 ◽  
Vol 21 (24) ◽  
pp. 12872-12880 ◽  
Author(s):  
Jiao Gao ◽  
Nathan A. Seifert ◽  
Wolfgang Jäger
Keyword(s):  
Ab Initio ◽  
Microwave Spectroscopy ◽  
Ab Initio Study ◽  
Water Complex ◽  
Experimental Structure

Experimental structure and keto–enol conversion barrier of cyclohexanone–water from microwave spectroscopy and ab initio calculations.

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.

Inversion Motion and S1Equilibrium Geometry of 4-Fluoroaniline:  Molecular Beam High-Resolution Spectroscopy and ab Initio Calculations

1999 ◽  
Vol 103 (45) ◽  
pp. 8946-8951 ◽  
Author(s):  
M. Becucci ◽  
E. Castellucci ◽  
I. López-Tocón ◽  
G. Pietraperzia ◽  
P. R. Salvi ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
High Resolution Spectroscopy

The conformation of ethyleneurea from microwave spectroscopy and ab initio computations

1988 ◽  
Vol 189 (1-2) ◽  
pp. 81-88 ◽  
Author(s):  
R. Cervellati ◽  
A. Degli Esposti ◽  
D.G. Lister ◽  
P. Palmieri
Keyword(s):  
Ab Initio ◽  
Microwave Spectroscopy ◽  
Ab Initio Computations
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