Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00581785" target="_blank" >RIV/61388963:_____/24:00581785 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22340/24:43930796

Result on the web

<a href="https://doi.org/10.1039/D3CP05449G" target="_blank" >https://doi.org/10.1039/D3CP05449G</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp05449g" target="_blank" >10.1039/d3cp05449g</a>

Result language

angličtina

Original language name

Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics

Original language description

Neutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell structure of TMA, which is relevant for understanding its behavior in biological contexts of, e.g., properties of phospholipid membrane headgroups or interactions between DNA and histones. Specifically, neutron diffraction with isotopic substitution experiments were performed on TMA and water hydrogens to extract the specific correlation between hydrogens in TMA (HTMA) and hydrogens in water (HW). Classical molecular dynamics simulations were performed to help interpret the experimental neutron scattering data. Comparison of the hydration structure and simulated neutron signals obtained with various force field flavors (e.g. overall charge, charge distribution, polarity of the CH bonds and geometry) allowed us to gain insight into how sensitive the TMA hydration structure is to such changes and how much the neutron signal can capture them. We show that certain aspects of the hydration, such as the correlation of the hydrogen on TMA to hydrogen on water, showed little dependence on the force field. In contrast, other correlations, such as the ion-ion interactions, showed more marked changes. Strikingly, the neutron scattering signal cannot discriminate between different hydration patterns. Finally, ab initio molecular dynamics was used to examine the three-dimensional hydration structure and thus to benchmark force field simulations. Overall, while neutron scattering has been previously successfully used to improve force fields, in the particular case of TMA we show that it has only limited value to fully determine the hydration structure, with other techniques such as ab initio MD being of a significant help.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA19-19561S" target="_blank" >GA19-19561S: Exploring the fundamental molecular interactions modulating glycocalyx structure</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

26

Issue of the periodical within the volume

4

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

3208-3218

UT code for WoS article

001138421100001

EID of the result in the Scopus database

2-s2.0-85182174499