Pregled bibliografske jedinice broj: 1180160
Parametrization of the manganese binding sites of the Mycobacterium tuberculosis transcriptional regulator MntR
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