Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
20201 - Electrical and electronic engineering
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
IEEE Journal of Electromagnetics, RF and Microwaves in Medicine and Biology
ISSN
2469-7249
e-ISSN
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Volume of the periodical
3
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
97-104
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85066002394