Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985882%3A_____%2F19%3A00499893" target="_blank" >RIV/67985882:_____/19:00499893 - isvavai.cz</a>

Výsledek na webu

<a href="https://ieeexplore.ieee.org/document/8510803" target="_blank" >https://ieeexplore.ieee.org/document/8510803</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/JERM.2018.2878379" target="_blank" >10.1109/JERM.2018.2878379</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials

Popis výsledku v původním jazyce

To develop and reliably use diagnostic and therapeutic methods employing microwaves, we need to have an accurate knowledge of biological dielectric properties. Traditionally, dielectric properties of biosamples are determined experimentally. However, such measurements require dedicated hardware and physical availability of sufficient volume of biological samples of interest. Instead, here we demonstrate the prediction of complex permittivity of a simple biomolecular sample using computational molecular dynamics simulations. We focus here on the role of a molecular model of water since it is the major compound determining microwave dielectric properties of biological tissues and wet samples. Here, for the first time, we analyze how the common molecular water models (SPCE, TIP3P, and TIP4P) affect complex permittivity of biomolecular solutions predicted by molecular dynamics simulations. We found that the type of the molecular water model used in the simulation affects not only water contribution but also biomolecule contribution to the permittivity spectra. Our results contribute to in silico prediction and understanding of dielectric properties of biomaterials

Název v anglickém jazyce

Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials

Popis výsledku anglicky

To develop and reliably use diagnostic and therapeutic methods employing microwaves, we need to have an accurate knowledge of biological dielectric properties. Traditionally, dielectric properties of biosamples are determined experimentally. However, such measurements require dedicated hardware and physical availability of sufficient volume of biological samples of interest. Instead, here we demonstrate the prediction of complex permittivity of a simple biomolecular sample using computational molecular dynamics simulations. We focus here on the role of a molecular model of water since it is the major compound determining microwave dielectric properties of biological tissues and wet samples. Here, for the first time, we analyze how the common molecular water models (SPCE, TIP3P, and TIP4P) affect complex permittivity of biomolecular solutions predicted by molecular dynamics simulations. We found that the type of the molecular water model used in the simulation affects not only water contribution but also biomolecule contribution to the permittivity spectra. Our results contribute to in silico prediction and understanding of dielectric properties of biomaterials

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

20201 - Electrical and electronic engineering

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

IEEE Journal of Electromagnetics, RF and Microwaves in Medicine and Biology

ISSN

2469-7249

e-ISSN

—

Svazek periodika

3

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

97-104

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85066002394