Dependence of amino-acid dielectric relaxation on solute-water interaction: Molecular dynamics study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43934133" target="_blank" >RIV/60461373:22340/20:43934133 - isvavai.cz</a>

Alternative codes found

RIV/67985882:_____/20:00538157

Result on the web

<a href="https://doi.org/10.1016/j.molliq.2020.112613" target="_blank" >https://doi.org/10.1016/j.molliq.2020.112613</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2020.112613" target="_blank" >10.1016/j.molliq.2020.112613</a>

Result language

angličtina

Original language name

Dependence of amino-acid dielectric relaxation on solute-water interaction: Molecular dynamics study

Original language description

Computational molecular methods represent an ultimate microscope to visualize and quantify dynamics of biomolecules and nanostructures on the atomic scale and also a tool to link this dynamics to macroscopic observables. However, these potentially powerful computational methods have been so far poorly explored to gain a deeper knowledge of broadband biomolecular dielectric properties which are essential for novel noninvasive electromagnetic methods in biomedical diagnostics and treatment. To fill in this gap, we explore here a broad range of parameter space of molecular dynamics simulation (two common water models, four force fields, eight types of amino acids) and demonstrate their effects on dielectric increment and relaxation time. We found that the force field and water parameters influence the extracted dielectric increment and relaxation time of the biomolecule-water solution dielectric spectra significantly. To understand this observation, we dissected the effect of individual parameters of molecular force field on the dielectric spectra. For the first time, we showed the charges on the atoms, and the bond length of amino acids are the determining factors of both their dielectric increment and relaxation time in molecular dynamics simulations. Hence, our results leverage atomic resolution-based computational methods for a deeper understanding of biomolecular microwave dielectric properties with potential biological, medical and nanotechnological applications.

Czech name

—

Czech description

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Type

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

CEP classification

—

OECD FORD branch

10400 - Chemical sciences

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

JOURNAL OF MOLECULAR LIQUIDS

ISSN

0167-7322

e-ISSN

1873-3166

Volume of the periodical

303

Issue of the periodical within the volume

1 April 2020

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

10

Pages from-to

nestránkováno

UT code for WoS article

000533612700006

EID of the result in the Scopus database

2-s2.0-85079237045