scholarly journals Mass spectrometry captures structural intermediates in protein fiber self-assembly

2017 ◽  
Vol 53 (23) ◽  
pp. 3319-3322 ◽  
Author(s):  
Michael Landreh ◽  
Marlene Andersson ◽  
Erik G. Marklund ◽  
Qiupin Jia ◽  
Qing Meng ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Ion Mobility ◽  
Self Assembly ◽  
Spider Silk ◽  
Structural Models ◽  
Ion Mobility Mass Spectrometry ◽  
Silk Fibers ◽  
Protein Fiber ◽  
Dynamics Simulations

Integrating ion mobility mass spectrometry and molecular dynamics simulations provides insights into intermediates in spider silk formation. The resulting structural models reveal how soluble spidroin proteins use their terminal domains to assemble into silk fibers.

Insights from ion mobility-mass spectrometry, infrared spectroscopy, and molecular dynamics simulations on nicotinamide adenine dinucleotide structural dynamics: NAD+vs. NADH

2018 ◽  
Vol 20 (10) ◽  
pp. 7043-7052 ◽  
Author(s):  
Juan Camilo Molano-Arevalo ◽  
Walter Gonzalez ◽  
Kevin Jeanne Dit Fouque ◽  
Jaroslava Miksovska ◽  
Philippe Maitre ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Structural Dynamics ◽  
Ion Mobility ◽  
Nicotinamide Adenine Dinucleotide ◽  
Living Cells ◽  
Nicotinamide Adenine ◽  
Ion Mobility Mass Spectrometry ◽  
Enzymatic Reactions ◽  
Dynamics Simulations

Nicotinamide adenine dinucleotide (NAD) is found in all living cells where the oxidized (NAD+) and reduced (NADH) forms play important roles in many enzymatic reactions.

scholarly journals Molecular basis for chirality-regulated Aβ self-assembly and receptor recognition revealed by ion mobility-mass spectrometry

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Gongyu Li ◽  
Kellen DeLaney ◽  
Lingjun Li
Keyword(s):  
Mass Spectrometry ◽  
Ion Mobility ◽  
Self Assembly ◽  
Molecular Basis ◽  
Drug Targets ◽  
Molecular Evidence ◽  
Ion Mobility Mass Spectrometry ◽  
Epitope Region ◽  
Receptor Recognition ◽  
Chiral Effects

Abstract Despite extensive efforts on probing the mechanism of Alzheimer’s disease (AD) and enormous investments into AD drug development, the lack of effective disease-modifying therapeutics and the complexity of the AD pathogenesis process suggest a great need for further insights into alternative AD drug targets. Herein, we focus on the chiral effects of truncated amyloid beta (Aβ) and offer further structural and molecular evidence for epitope region-specific, chirality-regulated Aβ fragment self-assembly and its potential impact on receptor-recognition. A multidimensional ion mobility-mass spectrometry (IM-MS) analytical platform and in-solution kinetics analysis reveal the comprehensive structural and molecular basis for differential Aβ fragment chiral chemistry, including the differential and cooperative roles of chiral Aβ N-terminal and C-terminal fragments in receptor recognition. Our method is applicable to many other systems and the results may shed light on the potential development of novel AD therapeutic strategies based on targeting the D-isomerized Aβ, rather than natural L-Aβ.

Gas-Phase Structure of the Histone Multimers Characterized by Ion Mobility Mass Spectrometry and Molecular Dynamics Simulation

2013 ◽  
Vol 85 (8) ◽  
pp. 4165-4171 ◽  
Author(s):  
Kazumi Saikusa ◽  
Sotaro Fuchigami ◽  
Kyohei Takahashi ◽  
Yuuki Asano ◽  
Aritaka Nagadoi ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Phase ◽  
Ion Mobility ◽  
Phase Structure ◽  
Dynamics Simulation ◽  
Ion Mobility Mass Spectrometry ◽  
Gas Phase Structure

scholarly journals Reaction Monitoring and Structural Characterisation of Coordination Driven Self-Assembled Systems by Ion Mobility-Mass Spectrometry

2021 ◽  
Vol 9 ◽  
Author(s):  
Oscar H. Lloyd Williams ◽  
Nicole J. Rijs
Keyword(s):  
Mass Spectrometry ◽  
Ion Mobility ◽  
Self Assembly ◽  
Functional Materials ◽  
Ion Mobility Mass Spectrometry ◽  
Complex Species ◽  
Structural Characterisation ◽  
Analytical Technique ◽  
Complex Processes ◽  
Analytical Approaches

Nature creates exquisite molecular assemblies, required for the molecular-level functions of life, via self-assembly. Understanding and harnessing these complex processes presents an immense opportunity for the design and fabrication of advanced functional materials. However, the significant industrial potential of self-assembly to fabricate highly functional materials is hampered by a lack of knowledge of critical reaction intermediates, mechanisms, and kinetics. As we move beyond the covalent synthetic regime, into the domain of non-covalent interactions occupied by self-assembly, harnessing and embracing complexity is a must, and non-targeted analyses of dynamic systems are becoming increasingly important. Coordination driven self-assembly is an important subtype of self-assembly that presents several wicked analytical challenges. These challenges are “wicked” due the very complexity desired confounding the analysis of products, intermediates, and pathways, therefore limiting reaction optimisation, tuning, and ultimately, utility. Ion Mobility-Mass Spectrometry solves many of the most challenging analytical problems in separating and analysing the structure of both simple and complex species formed via coordination driven self-assembly. Thus, due to the emerging importance of ion mobility mass spectrometry as an analytical technique tackling complex systems, this review highlights exciting recent applications. These include equilibrium monitoring, structural and dynamic analysis of previously analytically inaccessible complex interlinked structures and the process of self-sorting. The vast and largely untapped potential of ion mobility mass spectrometry to coordination driven self-assembly is yet to be fully realised. Therefore, we also propose where current analytical approaches can be built upon to allow for greater insight into the complexity and structural dynamics involved in self-assembly.

Observing the Hierarchical Self-Assembly and Architectural Bistability of Hybrid Molecular Metal Oxides Using Ion-Mobility Mass Spectrometry

2011 ◽  
Vol 50 (38) ◽  
pp. 8871-8875 ◽  
Author(s):  
Johannes Thiel ◽  
Dongmei Yang ◽  
Mali H. Rosnes ◽  
Xiuli Liu ◽  
Carine Yvon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Metal Oxides ◽  
Ion Mobility ◽  
Self Assembly ◽  
Ion Mobility Mass Spectrometry
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