Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00605264" target="_blank" >RIV/61388963:_____/25:00605264 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D4CP04312J" target="_blank" >https://doi.org/10.1039/D4CP04312J</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d4cp04312j" target="_blank" >10.1039/d4cp04312j</a>
Alternative languages
Result language
angličtina
Original language name
Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations
Original language description
Tetramethylammonium (TMA) is a ubiquitous cationic motif in biochemistry, found in the charged choline headgroup of membrane phospholipids and in tri-methylated lysine residues, which modulates histone-DNA interactions and impacts epigenetic mechanisms. TMA interactions with anionic species, particularly carboxylate groups of amino acid residues and extracellular sugars, are of substantial biological relevance, as these interactions mediate a wide range of cellular processes. This study investigates the molecular interactions between TMA and acetate, representing carboxylate-containing groups, using neutron scattering experiments complemented by force fields and ab initio molecular dynamics (MD) simulations. Neutron diffraction with isotopic substitution reveals specific ion pairing signatures between TMA and acetate, with simulations providing a detailed interpretation of the ion pairing structures. Force fields, notably CHARMM36 with the electronic continuum correction (ECC) (by a factor of 0.85) and AMBER99SB, capture essential pairing characteristics, but only revPBE-based ab initio MD simulations accurately model specific experimental features such as the low Q peak intensity in reciprocal space. Our study delivers a refined molecular model of TMA-carboxylate interactions, guiding the selection of force fields for complex biological systems where such interactions are of significant importance.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
27
Issue of the periodical within the volume
5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
2553-2562
UT code for WoS article
001395511500001
EID of the result in the Scopus database
2-s2.0-85215860385