The application of Kirkwood-Buff theory to study hydration properties of $\alpha$-amino acids

Štefanič, Zala (avtor), Hribar-Lee, Barbara (avtor)

Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino acids are often utilized as model systems. In this study, we determined the densities of seven α-amino acids in aqueous solutions between 278.15 K and 308.15 K and calculated the apparent molar volumes. Linear extrapolation yielded standard molar volumes, which were analyzed to characterize amino-acid hydration. The contributions of side chains to the standard molar volume were determined relative to glycine. The standard molar volume increased with temperature, indicating reduced electrostriction of water around the amino acids, consistent with lower hydration numbers at higher temperatures. We employed the Ornstein-Zernike integral equation with hypernetted-chain closure and a coarse-grained Lennard-Jones bead model to calculate pair correlation functions and Kirkwood-Buff integrals, from which standard molar volumes were obtain. The model reproduced the experimental standard molar volumes very well.

• Jezik: Angleški jezik
• Ključne besede: amino acids, apparent molar volume, standard molar volume, hydration number, integral equation, Kirkwood-Buff theory
• 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: 2026
• Št. strani: 11 str.
• Številčenje: Vol. 29, iss. 1, art. 13801
• PID: 20.500.12556/RUL-181390
• UDK: 577.322
• ISSN pri članku: 1607-324X
• DOI: 10.5488/CMP.29.13801
• COBISS.SI-ID: 274187779
• Datum objave v RUL: 03.04.2026

Gradivo je del revije

• Naslov: Condensed matter physics
• Skrajšan naslov: Condens. matter phys.
• Založnik: Institute for Condensed Matter Physics.
• ISSN: 1607-324X
• COBISS.SI-ID: 33562117

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Ukrajinski jezik
• Ključne besede: aminokisline, navidezni molski volumen, standardni molski volumen, hidratacijsko število, integralna enačba, Kirkwood-Buffova teorija

Projekti

• Financer: ARIS - Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije
• Številka projekta: P1-0201
• Naslov: Fizikalna kemija

• Financer: ARIS - Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije
• Program financ.: Young researchers