Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

27

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

2553-2562

Kód UT WoS článku

001395511500001

EID výsledku v databázi Scopus

2-s2.0-85215860385