scholarly journals Probing the Conformational Ensemble of a Bacterial Antitoxin through Molecular Dynamics Simulations and Mass Spectrometry

2016 ◽  
Vol 110 (3) ◽  
pp. 558a
Author(s):  
Virginia M. Burger ◽  
Albert Konijnenberg ◽  
Alexandra Vanderwelde ◽  
Frank Sobott ◽  
Remy Loris ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Ensemble ◽  
Dynamics Simulations

scholarly journals Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

2015 ◽  
Vol 7 (17) ◽  
pp. 2317-2331 ◽  
Author(s):  
Gautier Moroy ◽  
Olivier Sperandio ◽  
Shakti Rielland ◽  
Saurabh Khemka ◽  
Karen Druart ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Molecular Dynamics Simulations ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Conformational Ensemble ◽  
Dynamics Simulations

scholarly journals Study of the thermal decomposition mechanism of FOX-7 by molecular dynamics simulation and online photoionization mass spectrometry

RSC Advances ◽  
2020 ◽  
Vol 10 (36) ◽  
pp. 21147-21157
Author(s):  
Liping Jiang ◽  
Xiaolong Fu ◽  
Zhongyue Zhou ◽  
Chongmin Zhang ◽  
Jizhen Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Photoionization Mass Spectrometry ◽  
Dynamics Simulations

In this work, the primary thermal decomposition mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) was studied by ReaxFF molecular dynamics simulations and online photoionization mass spectrometry.

Charging and supercharging of proteins for mass spectrometry: recent insights into the mechanisms of electrospray ionization

The Analyst ◽  
2019 ◽  
Vol 144 (21) ◽  
pp. 6157-6171 ◽  
Author(s):  
Lars Konermann ◽  
Haidy Metwally ◽  
Quentin Duez ◽  
Insa Peters
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrospray Ionization ◽  
Experimental Conditions ◽  
Dynamics Simulations

Molecular dynamics simulations have uncovered mechanistic details of the protein ESI process under various experimental conditions.

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