Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species

Manuel David Peris-Díaz; Alexey Barkhanskiy; Ellen Liggett; Perdita Barran; Artur Krężel

doi:10.1039/d2cc06559b

Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species

Manuel David Peris-Díaz, Alexey Barkhanskiy, Ellen Liggett, Perdita Barran, Artur Krężel

Research output: Contribution to journal › Article › peer-review

Abstract

Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn_4-7-metallothionein-2. We introduced a new molecular dynamics simulation approach that permitted the exploration of all of the conformational space confirming the experimental data, and revealed that not only the Zn-S bonds but also the α-β domain interactions modulate protein unfolding.

Original language	English
Pages (from-to)	4471-4474
Number of pages	4
Journal	Chemical Communications
Volume	59
Issue number	30
Early online date	24 Mar 2023
DOIs	https://doi.org/10.1039/d2cc06559b
Publication status	Published - 11 Apr 2023

Keywords

Molecular Dynamics Simulation
Zinc/chemistry
Metallothionein/chemistry
Protein Conformation
Mass Spectrometry

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10.1039/d2cc06559bLicence: CC BY

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title = "Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species",

abstract = "Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn4-7-metallothionein-2. We introduced a new molecular dynamics simulation approach that permitted the exploration of all of the conformational space confirming the experimental data, and revealed that not only the Zn-S bonds but also the α-β domain interactions modulate protein unfolding.",

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T1 - Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species

AU - Peris-Díaz, Manuel David

AU - Barkhanskiy, Alexey

AU - Liggett, Ellen

AU - Barran, Perdita

AU - Krężel, Artur

PY - 2023/4/11

Y1 - 2023/4/11

N2 - Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn4-7-metallothionein-2. We introduced a new molecular dynamics simulation approach that permitted the exploration of all of the conformational space confirming the experimental data, and revealed that not only the Zn-S bonds but also the α-β domain interactions modulate protein unfolding.

AB - Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn4-7-metallothionein-2. We introduced a new molecular dynamics simulation approach that permitted the exploration of all of the conformational space confirming the experimental data, and revealed that not only the Zn-S bonds but also the α-β domain interactions modulate protein unfolding.

KW - Molecular Dynamics Simulation

KW - Zinc/chemistry

KW - Metallothionein/chemistry

KW - Protein Conformation

KW - Mass Spectrometry

UR - http://www.scopus.com/inward/record.url?scp=85151395872&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/05b4ac82-9473-3134-b82f-d48d03f057f0/

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VL - 59

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EP - 4474

JO - Chemical Communications

JF - Chemical Communications

IS - 30

ER -

Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species

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Keywords

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