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Pregled bibliografske jedinice broj: 1180160

Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR


Jelić Matošević, Zoe; Neves, Rui P P; Brajković, Mislav; Fernandes, Pedro Alexandrino; Bertoša, Branimir
Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR // PISACMS 2021
Pariz, Francuska, 2021. str. 36-36 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)


CROSBI ID: 1180160 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR

Autori
Jelić Matošević, Zoe ; Neves, Rui P P ; Brajković, Mislav ; Fernandes, Pedro Alexandrino ; Bertoša, Branimir

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
PISACMS 2021 / - , 2021, 36-36

Skup
Paris International School on Applied Computational Materials Science 2021 (PISACMS 2021)

Mjesto i datum
Pariz, Francuska, 29.08.2021. - 05.09.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
manganov ion, transkripcijski faktori, parametrizacija
(manganese ion, transcription factors, parametrization)

Sažetak
Manganese homeostasis in the bacterium Mycobacterium tuberculosis is regulated by MntR, a homodimeric protein in which each monomer harbors a binuclear and a mononuclear manganese binding site (Figure 1). [1] Dynamic behaviors of proteins can be studied at the atomic level using classical molecular dynamics. There are multiple approaches to modeling metal-protein interactions within molecular dynamics simulations. We modeled the manganese binding sites of MntR using different strategies and ran molecular dynamics simulations of the parametrized systems. The interaction was first modeled using a simple non-bonded model. Next, we extracted parameters for the bonded model using interpolation from the manganese parameter database. [2] Finally, we developed parameters for the bonded model using the approach described by Li et al. [3] Manganese binding sites modeled by all of the aforementioned approaches were lastly compared. This work was supported by the Croatian Science Foundation project “Manganese metallosensors” IP-2020-02- 3446.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2020-02-3446 - Manganovi metalosenzori (MaMes) (Bertoša, Branimir, HRZZ - 2020-02) ( CroRIS)
HRZZ-IP-2020-02-3446 - Manganovi metalosenzori (MaMes) (Bertoša, Branimir, HRZZ - 2020-02) ( CroRIS)

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Poveznice na cjeloviti tekst rada:

pisacms.sciencesconf.org

Citiraj ovu publikaciju:

Jelić Matošević, Zoe; Neves, Rui P P; Brajković, Mislav; Fernandes, Pedro Alexandrino; Bertoša, Branimir
Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR // PISACMS 2021
Pariz, Francuska, 2021. str. 36-36 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)
Jelić Matošević, Z., Neves, R., Brajković, M., Fernandes, P. & Bertoša, B. (2021) Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR. U: PISACMS 2021.
@article{article, author = {Jeli\'{c} Mato\v{s}evi\'{c}, Zoe and Neves, Rui P P and Brajkovi\'{c}, Mislav and Fernandes, Pedro Alexandrino and Berto\v{s}a, Branimir}, year = {2021}, pages = {36-36}, keywords = {manganov ion, transkripcijski faktori, parametrizacija}, title = {Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR}, keyword = {manganov ion, transkripcijski faktori, parametrizacija}, publisherplace = {Pariz, Francuska} }
@article{article, author = {Jeli\'{c} Mato\v{s}evi\'{c}, Zoe and Neves, Rui P P and Brajkovi\'{c}, Mislav and Fernandes, Pedro Alexandrino and Berto\v{s}a, Branimir}, year = {2021}, pages = {36-36}, keywords = {manganese ion, transcription factors, parametrization}, title = {Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR}, keyword = {manganese ion, transcription factors, parametrization}, publisherplace = {Pariz, Francuska} }




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