Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00637276" target="_blank" >RIV/61388963:_____/25:00637276 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpcb.5c02001" target="_blank" >https://doi.org/10.1021/acs.jpcb.5c02001</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.5c02001" target="_blank" >10.1021/acs.jpcb.5c02001</a>
Alternative languages
Result language
angličtina
Original language name
Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation
Original language description
Cation−π interactions involving the tetramethylammonium motif are prevalent in biological systems, playing crucial roles in membrane protein function, DNA expression regulation, and protein folding. However, accurately modeling cation−π interactions where electronic polarization plays a critical role is computationally challenging, especially in large biomolecular systems. This study implements a physically justified electronic continuum correction (ECC) to the CHARMM36 force field, scaling ionic charges by a factor of 0.75 to effectively account for electronic polarization without additional computational overhead. This approach, while not specifically designed for cation−π interactions, is shown here to significantly improve predictions of the structure of an aqueous tetramethylammonium–pyridine complex as compared to neutron diffraction data. This result, together with computational predictions for the structure of the aqueous tetramethylammonium–phenol complex, underscores the potential of ECC as a versatile method to improve the description of cation−π interactions in biomolecular simulations.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
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
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
1520-5207
Volume of the periodical
129
Issue of the periodical within the volume
27
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
6911-6918
UT code for WoS article
001518560100001
EID of the result in the Scopus database
2-s2.0-105009270681