On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics

2009 ◽  
Vol 113 (29) ◽  
pp. 8221-8234 ◽  
Author(s):  
F. A. Fernandez-Lima ◽  
H. Wei ◽  
Y. Q. Gao ◽  
D. H. Russell
Keyword(s):  
Molecular Dynamics ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Structure Elucidation

Synthesis, Structure Elucidation and Functionalization of Sulfonamide [2]Catenanes

2021 ◽  
Author(s):  
Yu Wang ◽  
Shuai Lu ◽  
Xu-Qing Wang ◽  
Yan-Fei Niu ◽  
Heng Wang ◽  
...  
Keyword(s):  
Mass Spectroscopy ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Traveling Wave ◽  
Structure Elucidation ◽  
Tandem Mass ◽  
Tandem Mass Spectroscopy ◽  
Traveling Wave Ion Mobility

Novel sulfonamide [2]catenanes were successfully prepared through a self-templation approach, whose catenated skeletons were confirmed by traveling-wave ion-mobility spectrometry (TWIMS) combine with gradient tandem mass spectroscopy (gMS2). Moreover, two pyrene...

scholarly journals Statistical Analysis of Ion Mobility Spectrometry. I. Unbiased and Guided Replica-Exchange Molecular Dynamics

2011 ◽  
Vol 23 (2) ◽  
pp. 386-396 ◽  
Author(s):  
Fabien Chirot ◽  
Florent Calvo ◽  
Florian Albrieux ◽  
Jérôme Lemoine ◽  
Yury O. Tsybin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Statistical Analysis ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics

Conformation of Polyalanine and Polyglycine Dications in the Gas Phase: Insight from Ion Mobility Spectrometry and Replica-Exchange Molecular Dynamics

2010 ◽  
Vol 114 (25) ◽  
pp. 6888-6896 ◽  
Author(s):  
Florian Albrieux ◽  
Florent Calvo ◽  
Fabien Chirot ◽  
Aleksey Vorobyev ◽  
Yury O. Tsybin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics

scholarly journals Conformation and Self-Assembly of the Transmembrane Peptide Gramicidin A: Insights from ion Mobility Spectrometry and Molecular Dynamics

2011 ◽  
Vol 100 (3) ◽  
pp. 387a
Author(s):  
Liuxi Chen ◽  
Yi-Qin Gao ◽  
David H. Russell
Keyword(s):  
Molecular Dynamics ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Self Assembly ◽  
Gramicidin A

Structural characterization of synthetic peptides using electrospray ion mobility spectrometry and molecular dynamics simulations

2019 ◽  
Vol 436 ◽  
pp. 108-117 ◽  
Author(s):  
J. Villatoro ◽  
M. Weber ◽  
M. Zühlke ◽  
A. Lehmann ◽  
K. Zenichowski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ion Mobility Spectrometry ◽  
Structural Characterization ◽  
Ion Mobility ◽  
Synthetic Peptides ◽  
Dynamics Simulations

Effects of electrospray mechanisms and structural relaxation on polylactide ion conformations in the gas phase: insights from ion mobility spectrometry and molecular dynamics simulations

2020 ◽  
Vol 22 (7) ◽  
pp. 4193-4204 ◽  
Author(s):  
Quentin Duez ◽  
Haidy Metwally ◽  
Sébastien Hoyas ◽  
Vincent Lemaur ◽  
Jérôme Cornil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Structural Relaxation ◽  
Structural Features ◽  
Formation Mechanisms ◽  
Dynamics Simulations

Gas-phase polymer ions may retain structural features associated with their electrospray formation mechanisms.

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