The mechanism of self-association of human ▫$\gamma$▫-D crystallin from molecular dynamics simulations

Brudar, Sandi (avtor), Hribar-Lee, Barbara (avtor)

The aggregation of human $\gamma$-D crystallin is associated with the age-onset cataract formation. Here, we extensively investigated the self-association mechanism of human $\gamma$-D crystallin through molecular dynamics computer simulations. By mutating the protein surface we found that electrostatic interactions between charged amino acids play a crucial role in its self-association. We have confirmed the two-fold role of arginine molecules. If they are located as residues on the protein surface they can initiate protein contacts and contribute to their stickiness with noteworthy hydrophobic interactions through stacking of their methylene groups. But if they are added as free arginine in the protein solution they can also stabilize it, by associating with the protein surface and also with themselves to form effective inter-protein spacers that obstruct protein aggregation.

• Jezik: Angleški jezik
• Ključne besede: γ-D crystallin, self-assembly, arginine, MD simulation
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2023
• Št. strani: 8 str.
• Številčenje: Vol. 386, art. 122461
• PID: 20.500.12556/RUL-148272
• UDK: 577.322
• ISSN pri članku: 0167-7322
• DOI: 10.1016/j.molliq.2023.122461
• COBISS.SI-ID: 157958915
• Datum objave v RUL: 09.08.2023

Gradivo je del revije

• Naslov: Journal of molecular liquids
• Skrajšan naslov: J. mol. liq.
• Založnik: Elsevier
• ISSN: 0167-7322
• COBISS.SI-ID: 15382277

Licence

• Licenca: CC BY-NC 4.0, Creative Commons Priznanje avtorstva-Nekomercialno 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc/4.0/deed.sl
• Opis: Licenca Creative Commons, ki prepoveduje komercialno uporabo, vendar uporabniki ne rabijo upravljati materialnih avtorskih pravic na izpeljanih delih z enako licenco.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: gama-D-kristalin, samozdruževanje, arginin, simulacija molekulske dinamike

Projekti

• Financer: NIH - National Institutes of Health
• Številka projekta: RM1GM135136

• Financer: ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
• Številka projekta: BI-US/22-24-125