Using Density Functional Theory for Testing the Robustness of Mobile-Proton Molecular Dynamics Simulations on Electrosprayed Ions: Structural Implications for Gaseous Proteins.

Protons Molecular Dynamics Simulation Gases / chemistry Density Functional Theory Proteins / chemistry Ions / chemistry Peptides Spectrometry, Mass, Electrospray Ionization

Journal

The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530

Informations de publication

Date de publication:
11 05 2023
Historique:
medline: 12 5 2023
pubmed: 28 4 2023
entrez: 28 4 2023
Statut: ppublish

Résumé

Current experiments only provide low-resolution information on gaseous protein ions generated by electrospray ionization (ESI). Molecular dynamics (MD) simulations can yield complementary insights. Unfortunately, conventional MD does not capture the mobile nature of protons in gaseous proteins. Mobile-proton MD (MPMD) overcomes this limitation. Earlier MPMD data at 300 K indicated that protein ions generated by "native" ESI retain solution-like structures with a hydrophobic core and zwitterionic exterior [Bakhtiari, M.; Konermann, L.

Identifiants

DOI: 10.1021/acs.jpcb.3c01581 PMID: 37116098
pubmed: 37116098
doi: 10.1021/acs.jpcb.3c01581
doi:

Substances chimiques

Protons 0
Gases 0
Proteins 0
Ions 0
Peptides 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

4061-4071

Auteurs

Conrad C Moore (CC)

Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.

Viktor N Staroverov (VN)

Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
ORCID: 0000-0002-6828-3815

Lars Konermann (L)

Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
ORCID: 0000-0002-5283-3165

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Classifications MeSH

questionsmedicales.fr › Phénomènes physiques › Particules élémentaires › Nucléons › Protons › Using Density Functional Theory for Testing...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Using Density Functional Theory for Testing...
questionsmedicales.fr › Produits chimiques inorganiques › Gaz › Using Density Functional Theory for Testing...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Théorie de la fonctionnelle de la densité › Using Density Functional Theory for Testing...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Using Density Functional Theory for Testing...
questionsmedicales.fr › Produits chimiques inorganiques › Électrolytes › Ions › Using Density Functional Theory for Testing...
questionsmedicales.fr › Acides aminés, peptides et protéines › Peptides › Using Density Functional Theory for Testing...
questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Spectrométrie de masse › Spectrométrie de masse ESI › Using Density Functional Theory for Testing...