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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/67985882:_____/20:00538157

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF MOLECULAR LIQUIDS

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

303

Číslo periodika v rámci svazku

1 April 2020

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

nestránkováno

Kód UT WoS článku

000533612700006

EID výsledku v databázi Scopus

2-s2.0-85079237045